CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197893_p7 (2540798)

Formula C₆₂H₆₈N₈O₆

MW 1021.27

InChIKey MXVIDUBTZWRZKY-TURWVSLONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 144

Number_Heavy_Atoms 76

Number_Rings 11

Number_Bonds 154

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 11.5

logP 12.856

PSA 180.44

MR 303.596

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.98998

PM7_Total_Energy_ev -11781.70719

PM7_Electronic_Energy_ev -194482.56699

PM7_Dipole_Debye 7.19341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.367

PM7_LUMO_Energy_ev -5.429

PM7_COSMO_Area_square_ang 773.82

PM7_COSMO_Volue_cubic_ang 1277.34

PM7_Electron_Affinity_ev 5.429

PM7_Ionization_Energy_ev 12.367

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -8.898

PM7_Electronigativity_ev 8.898

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 11.41170423753243

OPENEYE_Name methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[5-[3-[8-[3-[2-[(2~{R})-1-[(2~{S})-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate

SMILES c1ccc(cc1)C(C(=O)N2CCCC2c3[nH+]cc([nH]3)c4cccc(c4)c5c6c(c(c7c5C(CC7)(C)C)c8cccc(c8)c9c[nH+]c([nH]9)C1CCCN1C(=O)C(c1ccccc1)NC(=O)OC)C(CC6)(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1[nH]cc([nH]1)c1cccc(c1)c1c2CCC(c2c(c2c1C(C)(C)CC2)c1cccc(c1)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)(C)C)c1ccccc1

InChI 1/C62H66N8O6/c1-61(2)29-27-43-50(42-24-14-22-40(34-42)46-36-64-56(66-46)48-26-16-32-70(48)58(72)54(68-60(74)76-6)38-19-11-8-12-20-38)52-44(28-30-62(52,3)4)49(51(43)61)41-23-13-21-39(33-41)45-35-63-55(65-45)47-25-15-31-69(47)57(71)53(67-59(73)75-5)37-17-9-7-10-18-37/h7-14,17-24,33-36,47-48,53-54H,15-16,25-32H2,1-6H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/p+2/fC62H68N8O6/h63-68H/q+2

InChI_3D 1S/C62H68N8O6/c1-61(2)29-27-43-50(42-24-14-22-40(34-42)46-36-64-56(66-46)48-26-16-32-70(48)58(72)54(68-60(74)76-6)38-19-11-8-12-20-38)52-44(28-30-62(52,3)4)49(51(43)61)41-23-13-21-39(33-41)45-35-63-55(65-45)47-25-15-31-69(47)57(71)53(67-59(73)75-5)37-17-9-7-10-18-37/h7-14,17-24,33-36,47-48,53-54,63-66H,15-16,25-32H2,1-6H3,(H,67,73)(H,68,74)/t47-,48+,53+,54-

AuxInfo 1/1/N:55,56,57,58,59,60,1,2,3,4,5,6,7,8,45,46,13,14,15,16,11,12,9,10,47,48,42,41,44,43,49,50,17,18,19,20,31,32,23,24,21,22,28,27,33,34,51,52,25,26,29,30,61,62,35,36,37,38,39,40,53,54,63,64,65,66,69,70,67,68,71,72,73,74,75,76/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)/gE:(1,2)(3,4)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s7;s8;s3;d4;s5;d6;;;;;s9d17;s10d18;d11s17;d12s18;s21;s22;d25;s26;s25d28;d26s27;d13s14;d15s16;d19s23;d20s24;;;;;;;s27;s28;s41;s42;;;s45;s46;s45;s46;s35s47;s36s48;s29s44;s30s43;s53;s53;s54;s54;;;s31s37;s32s38;s19d35;s20d36;s33s35;s34s36;s37s49s51;s38s50s52;s39s61;s40s62;d37;d38;d39;d40;s39s59;s40s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s62;s65;s66;s69;s70;s63;s64;/rC:6.4145,-2.6132,0;-16.4354,.7849,0;5.462,-2.3088,0;7.1583,-1.9448,0;-15.4842,.4764,0;-17.1821,.1197,0;-2.429,2.5527,0;-7.6144,-4.4191,0;-3.1699,1.8811,0;-6.8705,-3.7507,0;-1.4728,2.2424,0;-8.5691,-4.1047,0;5.2511,-1.326,0;6.9474,-.962,0;-15.2775,-.5073,0;-16.9755,-.864,0;-2.0083,.5921,0;-8.0265,-2.4568,0;;-10.0323,-1.856,0;-2.9645,.9024,0;-7.0717,-2.7712,0;-1.2577,1.2606,0;-8.78,-3.122,0;-4.2662,-.2672,0;-5.7649,-1.6072,0;-4.0623,-1.2486,0;-5.969,-.6261,0;-5.2228,.041,0;-4.8158,-1.9223,0;5.9927,-.6476,0;-16.0221,-1.1825,0;-.3065,.9519,0;-9.7299,-2.8092,0;1.3131,.9519,0;-11.3495,-2.8022,0;4.6478,.8537,0;-14.6837,-2.6896,0;6.9105,2.2249,0;-16.9523,-4.051,0;-3.1888,-1.7569,0;-6.834,-.1228,0;-3.4024,-2.745,0;-6.6226,.8557,0;3.3166,3.0767,0;-13.3621,-4.9183,0;2.5726,2.4063,0;-12.6153,-4.2511,0;4.1815,2.5748,0;-14.2248,-4.4127,0;2.9782,1.4905,0;-13.0168,-3.3336,0;-5.6269,.9567,0;-4.4078,-2.847,0;-4.6748,1.2625,0;-5.9848,2.6697,0;-5.3599,-3.1528,0;-4.0499,-4.56,0;8.5588,1.6929,0;-18.5983,-3.5119,0;5.6256,1.0635,0;-15.6624,-2.8951,0;1.0014,0,0;-11.0337,-1.8517,0;.5007,1.5426,0;-10.5396,-3.3964,0;3.9773,1.5955,0;-14.0164,-3.4343,0;6.6033,1.2733,0;-16.641,-3.1007,0;4.3406,-.098,0;-14.3724,-1.7392,0;6.2399,2.9668,0;-16.2849,-4.7958,0;7.8882,2.4347,0;-17.9309,-4.2566,0;6.5194,-3.1021,0;-16.5382,1.2743,0;5.0915,-2.6446,0;7.6339,-2.0991,0;-15.1123,.8106,0;-17.6571,.2761,0;-2.5338,3.0415,0;-7.5116,-4.9085,0;-3.6455,2.0354,0;-6.3956,-3.9071,0;-1.1024,2.5782,0;-8.941,-4.4389,0;4.7748,-1.1738,0;7.3194,-.6278,0;-14.8019,-.6616,0;-17.3488,-1.1966,0;-1.9056,.1028,0;-8.1271,-1.967,0;-.2944,-.4041,0;-9.7361,-1.4532,0;-2.7138,-1.9131,0;-2.9838,-1.3009,0;-7.309,.0333,0;-7.039,-.5789,0;-3.4042,-3.245,0;-2.9053,-2.799,0;-6.6208,1.3557,0;-7.1197,.9097,0;2.9452,3.4114,0;3.611,3.4808,0;-12.9922,-5.2547,0;-13.6583,-5.3212,0;2.1393,2.1568,0;2.2789,2.8109,0;-12.1809,-4.0035,0;-12.3233,-4.657,0;4.3849,3.0316,0;4.6573,2.4212,0;-14.4302,-4.8686,0;-14.7,-4.257,0;3.0818,1.0013,0;-13.1184,-2.844,0;-4.5219,.7865,0;-4.1988,1.4154,0;-4.8277,1.7386,0;-5.4954,2.772,0;-6.4743,2.5675,0;-6.0871,3.1592,0;-5.5128,-2.6767,0;-5.207,-3.6288,0;-5.8359,-3.3057,0;-4.5394,-4.6622,0;-3.5605,-4.4578,0;-3.9477,-5.0494,0;8.9297,2.0282,0;8.1879,1.3576,0;8.8941,1.322,0;-18.9707,-3.8456,0;-18.2259,-3.1782,0;-18.932,-3.1395,0;5.5207,1.5523,0;-15.5596,-3.3845,0;.4999,2.0426,0;-10.541,-3.8964,0;6.9386,.9023,0;-16.9747,-2.7283,0;1.2948,-.4048,0;-11.3253,-1.4456,0;

Duplicates CHEMBL5197893_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.sdf

Formula	C₆₂H₆₈N₈O₆
MW	1021.27
InChIKey	MXVIDUBTZWRZKY-TURWVSLONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	144
Number_Heavy_Atoms	76
Number_Rings	11
Number_Bonds	154
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	11.5
logP	12.856
PSA	180.44
MR	303.596
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.98998
PM7_Total_Energy_ev	-11781.70719
PM7_Electronic_Energy_ev	-194482.56699
PM7_Dipole_Debye	7.19341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.367
PM7_LUMO_Energy_ev	-5.429
PM7_COSMO_Area_square_ang	773.82
PM7_COSMO_Volue_cubic_ang	1277.34
PM7_Electron_Affinity_ev	5.429
PM7_Ionization_Energy_ev	12.367
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-8.898
PM7_Electronigativity_ev	8.898
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	11.41170423753243
OPENEYE_Name	methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[5-[3-[8-[3-[2-[(2~{R})-1-[(2~{S})-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1~{H}-imidazol-3-ium-5-yl]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1~{H}-imidazol-3-ium-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2c3[nH+]cc([nH]3)c4cccc(c4)c5c6c(c(c7c5C(CC7)(C)C)c8cccc(c8)c9c[nH+]c([nH]9)C1CCCN1C(=O)C(c1ccccc1)NC(=O)OC)C(CC6)(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1[nH]cc([nH]1)c1cccc(c1)c1c2CCC(c2c(c2c1C(C)(C)CC2)c1cccc(c1)c1c[nH]c([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)(C)C)c1ccccc1
InChI	1/C62H66N8O6/c1-61(2)29-27-43-50(42-24-14-22-40(34-42)46-36-64-56(66-46)48-26-16-32-70(48)58(72)54(68-60(74)76-6)38-19-11-8-12-20-38)52-44(28-30-62(52,3)4)49(51(43)61)41-23-13-21-39(33-41)45-35-63-55(65-45)47-25-15-31-69(47)57(71)53(67-59(73)75-5)37-17-9-7-10-18-37/h7-14,17-24,33-36,47-48,53-54H,15-16,25-32H2,1-6H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/p+2/fC62H68N8O6/h63-68H/q+2
InChI_3D	1S/C62H68N8O6/c1-61(2)29-27-43-50(42-24-14-22-40(34-42)46-36-64-56(66-46)48-26-16-32-70(48)58(72)54(68-60(74)76-6)38-19-11-8-12-20-38)52-44(28-30-62(52,3)4)49(51(43)61)41-23-13-21-39(33-41)45-35-63-55(65-45)47-25-15-31-69(47)57(71)53(67-59(73)75-5)37-17-9-7-10-18-37/h7-14,17-24,33-36,47-48,53-54,63-66H,15-16,25-32H2,1-6H3,(H,67,73)(H,68,74)/t47-,48+,53+,54-
AuxInfo	1/1/N:55,56,57,58,59,60,1,2,3,4,5,6,7,8,45,46,13,14,15,16,11,12,9,10,47,48,42,41,44,43,49,50,17,18,19,20,31,32,23,24,21,22,28,27,33,34,51,52,25,26,29,30,61,62,35,36,37,38,39,40,53,54,63,64,65,66,69,70,67,68,71,72,73,74,75,76/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)/gE:(1,2)(3,4)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s7;s8;s3;d4;s5;d6;;;;;s9d17;s10d18;d11s17;d12s18;s21;s22;d25;s26;s25d28;d26s27;d13s14;d15s16;d19s23;d20s24;;;;;;;s27;s28;s41;s42;;;s45;s46;s45;s46;s35s47;s36s48;s29s44;s30s43;s53;s53;s54;s54;;;s31s37;s32s38;s19d35;s20d36;s33s35;s34s36;s37s49s51;s38s50s52;s39s61;s40s62;d37;d38;d39;d40;s39s59;s40s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s62;s65;s66;s69;s70;s63;s64;/rC:6.4145,-2.6132,0;-16.4354,.7849,0;5.462,-2.3088,0;7.1583,-1.9448,0;-15.4842,.4764,0;-17.1821,.1197,0;-2.429,2.5527,0;-7.6144,-4.4191,0;-3.1699,1.8811,0;-6.8705,-3.7507,0;-1.4728,2.2424,0;-8.5691,-4.1047,0;5.2511,-1.326,0;6.9474,-.962,0;-15.2775,-.5073,0;-16.9755,-.864,0;-2.0083,.5921,0;-8.0265,-2.4568,0;;-10.0323,-1.856,0;-2.9645,.9024,0;-7.0717,-2.7712,0;-1.2577,1.2606,0;-8.78,-3.122,0;-4.2662,-.2672,0;-5.7649,-1.6072,0;-4.0623,-1.2486,0;-5.969,-.6261,0;-5.2228,.041,0;-4.8158,-1.9223,0;5.9927,-.6476,0;-16.0221,-1.1825,0;-.3065,.9519,0;-9.7299,-2.8092,0;1.3131,.9519,0;-11.3495,-2.8022,0;4.6478,.8537,0;-14.6837,-2.6896,0;6.9105,2.2249,0;-16.9523,-4.051,0;-3.1888,-1.7569,0;-6.834,-.1228,0;-3.4024,-2.745,0;-6.6226,.8557,0;3.3166,3.0767,0;-13.3621,-4.9183,0;2.5726,2.4063,0;-12.6153,-4.2511,0;4.1815,2.5748,0;-14.2248,-4.4127,0;2.9782,1.4905,0;-13.0168,-3.3336,0;-5.6269,.9567,0;-4.4078,-2.847,0;-4.6748,1.2625,0;-5.9848,2.6697,0;-5.3599,-3.1528,0;-4.0499,-4.56,0;8.5588,1.6929,0;-18.5983,-3.5119,0;5.6256,1.0635,0;-15.6624,-2.8951,0;1.0014,0,0;-11.0337,-1.8517,0;.5007,1.5426,0;-10.5396,-3.3964,0;3.9773,1.5955,0;-14.0164,-3.4343,0;6.6033,1.2733,0;-16.641,-3.1007,0;4.3406,-.098,0;-14.3724,-1.7392,0;6.2399,2.9668,0;-16.2849,-4.7958,0;7.8882,2.4347,0;-17.9309,-4.2566,0;6.5194,-3.1021,0;-16.5382,1.2743,0;5.0915,-2.6446,0;7.6339,-2.0991,0;-15.1123,.8106,0;-17.6571,.2761,0;-2.5338,3.0415,0;-7.5116,-4.9085,0;-3.6455,2.0354,0;-6.3956,-3.9071,0;-1.1024,2.5782,0;-8.941,-4.4389,0;4.7748,-1.1738,0;7.3194,-.6278,0;-14.8019,-.6616,0;-17.3488,-1.1966,0;-1.9056,.1028,0;-8.1271,-1.967,0;-.2944,-.4041,0;-9.7361,-1.4532,0;-2.7138,-1.9131,0;-2.9838,-1.3009,0;-7.309,.0333,0;-7.039,-.5789,0;-3.4042,-3.245,0;-2.9053,-2.799,0;-6.6208,1.3557,0;-7.1197,.9097,0;2.9452,3.4114,0;3.611,3.4808,0;-12.9922,-5.2547,0;-13.6583,-5.3212,0;2.1393,2.1568,0;2.2789,2.8109,0;-12.1809,-4.0035,0;-12.3233,-4.657,0;4.3849,3.0316,0;4.6573,2.4212,0;-14.4302,-4.8686,0;-14.7,-4.257,0;3.0818,1.0013,0;-13.1184,-2.844,0;-4.5219,.7865,0;-4.1988,1.4154,0;-4.8277,1.7386,0;-5.4954,2.772,0;-6.4743,2.5675,0;-6.0871,3.1592,0;-5.5128,-2.6767,0;-5.207,-3.6288,0;-5.8359,-3.3057,0;-4.5394,-4.6622,0;-3.5605,-4.4578,0;-3.9477,-5.0494,0;8.9297,2.0282,0;8.1879,1.3576,0;8.8941,1.322,0;-18.9707,-3.8456,0;-18.2259,-3.1782,0;-18.932,-3.1395,0;5.5207,1.5523,0;-15.5596,-3.3845,0;.4999,2.0426,0;-10.541,-3.8964,0;6.9386,.9023,0;-16.9747,-2.7283,0;1.2948,-.4048,0;-11.3253,-1.4456,0;
Duplicates	CHEMBL5197893_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197893_p7.sdf