CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198135 (2541041)

Formula C₄₄H₆₃N₉O₁₃S

MW 958.09

InChIKey ZCXHDGANXIWOBA-WCJJPIJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 67

Number_Rings 3

Number_Bonds 132

Rotat_Bonds 33

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 22

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -0.6

logP 4.2258

PSA 344.28

MR 245.457

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.66336

PM7_Total_Energy_ev -11950.19172

PM7_Electronic_Energy_ev -175137.74072

PM7_Dipole_Debye 6.05351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 737.81

PM7_COSMO_Volue_cubic_ang 1183.87

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.73273633977571

OPENEYE_Name (3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3C(=O)N)C(C)C)CC(C)C)C)CC(=O)O)CC(=O)N

Canonical_SMILES CC(C[C@@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1C(=O)N)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O)C)C

InChI 1/C44H63N9O13S/c1-25(2)22-33(43(62)52(6)38(26(3)4)44(63)53-21-11-14-34(53)39(46)58)51-40(59)27(5)48-41(60)32(24-37(56)57)50-42(61)31(23-35(45)54)49-36(55)15-10-20-47-67(64,65)30-18-16-29(17-19-30)66-28-12-8-7-9-13-28/h7-9,12-13,16-19,25-27,31-34,38,47H,10-11,14-15,20-24H2,1-6H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,56,57)/f/h48-51,56H,45-46H2

InChI_3D 1S/C44H63N9O13S/c1-25(2)22-33(43(62)52(6)38(26(3)4)44(63)53-21-11-14-34(53)39(46)58)51-40(59)27(5)48-41(60)32(24-37(56)57)50-42(61)31(23-35(45)54)49-36(55)15-10-20-47-67(64,65)30-18-16-29(17-19-30)66-28-12-8-7-9-13-28/h7-9,12-13,16-19,25-27,31-34,38,47H,10-11,14-15,20-24H2,1-6H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,56,57)/t27-,31-,32-,33-,34-,38-/m0/s1

AuxInfo 1/1/N:27,28,29,30,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,37,24,36,32,34,43,44,39,10,11,12,40,41,42,25,15,16,21,38,13,17,19,18,20,14,47,46,52,49,48,50,51,53,45,56,57,62,65,54,58,60,59,61,55,63,64,66,67/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(56,57)(64,65)/F:27,28,29,30,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,37,24,36,32,34,43,44,39,10,11,12,40,41,42,25,15,16,21,38,13,17,19,18,20,14,47,46,52,49,48,50,51,53,45,56,57,65,62,54,58,60,59,61,55,63,64,66,67/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(64,65)/CRV:67.6/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;;;s15;s16;s21;s33;;s35;s14;s17s26;s18s32;s19s34;s20s36;s27s28s36;s29s30s38;s14s24s25;s13;s15;s16s40;s19s39;s18s41;s17s42;s37;s20s31s38;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s10s11;s12s52d63d64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s52;s65;/rC:19.2526,4.2764,0;18.3888,3.7725,0;19.254,5.2764,0;17.5175,4.2738,0;18.3827,5.7777,0;15.1323,4.6503,0;14.2625,6.1515,0;14.2626,4.1463,0;13.3928,5.6476,0;17.51,5.2789,0;15.1279,5.6503,0;13.3884,4.6424,0;2.9108,.2372,0;.4981,3.2926,0;5.4613,3.8983,0;8.1907,5.6345,0;1.626,7.2584,0;5.5919,6.1305,0;3.8568,8.1279,0;-.3713,5.5233,0;5.7209,9.3628,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6234,8.992,0;-1.1075,8.2543,0;-2.473,7.8861,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.13,4.6596,0;5.96,4.765,0;9.0575,5.1358,0;5.2222,8.496,0;9.9243,4.6371,0;-.7394,6.8888,0;10.7911,4.1385,0;-.3687,3.7913,0;2.1247,8.1252,0;6.4587,5.6318,0;4.7236,7.6292,0;.1274,6.3901,0;-1.6062,7.3875,0;-1.2355,4.2899,0;.5008,1.5426,0;3.7208,.8236,0;5.9626,3.033,0;7.3254,5.1332,0;2.9915,7.6265,0;5.5903,7.1305,0;.626,7.2569,0;11.6579,3.6398,0;.13,4.6581,0;3.0136,-.7575,0;1.3634,3.7939,0;4.4613,3.8967,0;8.1892,6.6345,0;2.1274,6.3932,0;4.7266,5.6292,0;3.8552,9.1279,0;-1.3713,5.5218,0;6.7209,9.3643,0;13.0244,3.2758,0;12.0218,5.0064,0;5.2196,10.228,0;15.9932,6.1516,0;12.5231,4.1411,0;19.686,4.0271,0;18.3903,3.2725,0;19.687,5.5265,0;17.0856,4.0219,0;18.3834,6.2777,0;15.5661,4.4016,0;14.2625,6.6515,0;14.2648,3.6463,0;12.9601,5.8982,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.0568,8.7427,0;2.19,9.2413,0;2.8727,9.4254,0;-.6741,8.0049,0;-1.5409,8.5036,0;-.8582,8.6876,0;-2.7223,7.4527,0;-2.2237,8.3195,0;-2.9064,8.1355,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;1.1292,5.1596,0;1.1308,4.1596,0;1.63,4.6604,0;5.5266,5.0144,0;6.3934,4.5157,0;8.8082,4.7024,0;9.3068,5.5692,0;5.6556,8.2466,0;4.7888,8.7453,0;10.1736,5.0705,0;9.6749,4.2037,0;-.4901,7.3222,0;-.9888,6.4554,0;11.0404,4.5719,0;10.5417,3.7051,0;-.618,3.3579,0;1.6913,8.3746,0;6.708,6.0652,0;4.4742,7.1958,0;.5608,6.1408,0;-1.8556,6.9541,0;-.9861,4.7233,0;3.6694,1.321,0;4.1772,.6194,0;6.4626,3.0338,0;5.7133,2.5996,0;7.3262,4.6332,0;2.9923,7.1265,0;6.023,7.3812,0;.3754,7.6895,0;11.6586,3.1398,0;5.4689,10.6614,0;

Duplicates CHEMBL5198135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.sdf

Formula	C₄₄H₆₃N₉O₁₃S
MW	958.09
InChIKey	ZCXHDGANXIWOBA-WCJJPIJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	67
Number_Rings	3
Number_Bonds	132
Rotat_Bonds	33
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	22
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-0.6
logP	4.2258
PSA	344.28
MR	245.457
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.66336
PM7_Total_Energy_ev	-11950.19172
PM7_Electronic_Energy_ev	-175137.74072
PM7_Dipole_Debye	6.05351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	737.81
PM7_COSMO_Volue_cubic_ang	1183.87
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.73273633977571
OPENEYE_Name	(3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N3CCCC3C(=O)N)C(C)C)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILES	CC(C[C@@H](C(=O)N([C@H](C(=O)N1CCC[C@H]1C(=O)N)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O)C)C
InChI	1/C44H63N9O13S/c1-25(2)22-33(43(62)52(6)38(26(3)4)44(63)53-21-11-14-34(53)39(46)58)51-40(59)27(5)48-41(60)32(24-37(56)57)50-42(61)31(23-35(45)54)49-36(55)15-10-20-47-67(64,65)30-18-16-29(17-19-30)66-28-12-8-7-9-13-28/h7-9,12-13,16-19,25-27,31-34,38,47H,10-11,14-15,20-24H2,1-6H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,56,57)/f/h48-51,56H,45-46H2
InChI_3D	1S/C44H63N9O13S/c1-25(2)22-33(43(62)52(6)38(26(3)4)44(63)53-21-11-14-34(53)39(46)58)51-40(59)27(5)48-41(60)32(24-37(56)57)50-42(61)31(23-35(45)54)49-36(55)15-10-20-47-67(64,65)30-18-16-29(17-19-30)66-28-12-8-7-9-13-28/h7-9,12-13,16-19,25-27,31-34,38,47H,10-11,14-15,20-24H2,1-6H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,56,57)/t27-,31-,32-,33-,34-,38-/m0/s1
AuxInfo	1/1/N:27,28,29,30,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,37,24,36,32,34,43,44,39,10,11,12,40,41,42,25,15,16,21,38,13,17,19,18,20,14,47,46,52,49,48,50,51,53,45,56,57,62,65,54,58,60,59,61,55,63,64,66,67/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(56,57)(64,65)/F:27,28,29,30,26,31,1,2,3,35,22,4,5,23,33,6,7,8,9,37,24,36,32,34,43,44,39,10,11,12,40,41,42,25,15,16,21,38,13,17,19,18,20,14,47,46,52,49,48,50,51,53,45,56,57,65,62,54,58,60,59,61,55,63,64,66,67/E:(1,2)(3,4)(8,9)(12,13)(16,17)(18,19)(64,65)/CRV:67.6/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;;;s15;s16;s21;s33;;s35;s14;s17s26;s18s32;s19s34;s20s36;s27s28s36;s29s30s38;s14s24s25;s13;s15;s16s40;s19s39;s18s41;s17s42;s37;s20s31s38;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s10s11;s12s52d63d64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s52;s65;/rC:19.2526,4.2764,0;18.3888,3.7725,0;19.254,5.2764,0;17.5175,4.2738,0;18.3827,5.7777,0;15.1323,4.6503,0;14.2625,6.1515,0;14.2626,4.1463,0;13.3928,5.6476,0;17.51,5.2789,0;15.1279,5.6503,0;13.3884,4.6424,0;2.9108,.2372,0;.4981,3.2926,0;5.4613,3.8983,0;8.1907,5.6345,0;1.626,7.2584,0;5.5919,6.1305,0;3.8568,8.1279,0;-.3713,5.5233,0;5.7209,9.3628,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.6234,8.992,0;-1.1075,8.2543,0;-2.473,7.8861,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.13,4.6596,0;5.96,4.765,0;9.0575,5.1358,0;5.2222,8.496,0;9.9243,4.6371,0;-.7394,6.8888,0;10.7911,4.1385,0;-.3687,3.7913,0;2.1247,8.1252,0;6.4587,5.6318,0;4.7236,7.6292,0;.1274,6.3901,0;-1.6062,7.3875,0;-1.2355,4.2899,0;.5008,1.5426,0;3.7208,.8236,0;5.9626,3.033,0;7.3254,5.1332,0;2.9915,7.6265,0;5.5903,7.1305,0;.626,7.2569,0;11.6579,3.6398,0;.13,4.6581,0;3.0136,-.7575,0;1.3634,3.7939,0;4.4613,3.8967,0;8.1892,6.6345,0;2.1274,6.3932,0;4.7266,5.6292,0;3.8552,9.1279,0;-1.3713,5.5218,0;6.7209,9.3643,0;13.0244,3.2758,0;12.0218,5.0064,0;5.2196,10.228,0;15.9932,6.1516,0;12.5231,4.1411,0;19.686,4.0271,0;18.3903,3.2725,0;19.687,5.5265,0;17.0856,4.0219,0;18.3834,6.2777,0;15.5661,4.4016,0;14.2625,6.6515,0;14.2648,3.6463,0;12.9601,5.8982,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;3.0568,8.7427,0;2.19,9.2413,0;2.8727,9.4254,0;-.6741,8.0049,0;-1.5409,8.5036,0;-.8582,8.6876,0;-2.7223,7.4527,0;-2.2237,8.3195,0;-2.9064,8.1355,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;1.1292,5.1596,0;1.1308,4.1596,0;1.63,4.6604,0;5.5266,5.0144,0;6.3934,4.5157,0;8.8082,4.7024,0;9.3068,5.5692,0;5.6556,8.2466,0;4.7888,8.7453,0;10.1736,5.0705,0;9.6749,4.2037,0;-.4901,7.3222,0;-.9888,6.4554,0;11.0404,4.5719,0;10.5417,3.7051,0;-.618,3.3579,0;1.6913,8.3746,0;6.708,6.0652,0;4.4742,7.1958,0;.5608,6.1408,0;-1.8556,6.9541,0;-.9861,4.7233,0;3.6694,1.321,0;4.1772,.6194,0;6.4626,3.0338,0;5.7133,2.5996,0;7.3262,4.6332,0;2.9923,7.1265,0;6.023,7.3812,0;.3754,7.6895,0;11.6586,3.1398,0;5.4689,10.6614,0;
Duplicates	CHEMBL5198135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198135.sdf