CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102431_p0 (2583)

Formula C₄₇H₅₅N₅O₆

MW 785.98

InChIKey MHHKZFUWGOGERO-BGNHVWRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 117

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 7.4

logP 7.7491

PSA 157.89

MR 226.345

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.97167

PM7_Total_Energy_ev -9218.76639

PM7_Electronic_Energy_ev -123020.82623

PM7_Dipole_Debye 3.26152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 716.37

PM7_COSMO_Volue_cubic_ang 1013.13

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.4699136398272796

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-(1-naphthylmethylamino)-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3cccc4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1cccc2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/f/h49-52H

InChI_3D 1S/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t39-,40-,41-,42+,43+/m0/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,6,7,8,9,10,11,4,5,12,16,17,18,19,20,21,13,15,22,14,37,38,39,40,44,45,25,26,27,23,28,24,46,41,43,42,47,29,31,30,32,52,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(17,18)(19,20)(21,22)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;;s4;s5;d12;s6;d7;s8;d9;s10;d11;s12;d13s15;d14s23;d16s17;d18s19;d20s21;d22s24;;;;;;;;;s25;s26;s28;s27;s29;s30;s31;s33s34s41;s35s36s43;s37;s42s46;s29s38;s30s41;s31s46;s32s43;s39s42;d29;d30;d31;d32;s47;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;/rC:9.3062,7.4105,0;-3.7439,3.7223,0;6.399,13.6311,0;;0,1.0057,0;8.4402,7.9107,0;9.3117,6.4105,0;-2.8779,3.2221,0;-3.7494,4.7223,0;5.5328,13.1312,0;7.2678,13.1359,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.5711,7.4058,0;8.4426,5.9056,0;-2.0087,3.727,0;-2.8803,5.2272,0;5.5355,12.1261,0;7.2705,12.1307,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.5678,6.4007,0;-2.0055,4.7322,0;6.4043,11.6207,0;2.6012,1.5124,0;.5912,5.2391,0;2.9582,4.8794,0;5.1853,6.7514,0;5.545,9.1184,0;1.8183,7.1084,0;.4513,7.4708,0;3.316,7.9784,0;3.6784,9.3454,0;6.0546,5.5216,0;-1.1408,5.2345,0;2.5985,2.5124,0;6.407,10.6207,0;1.4559,5.7414,0;3.4605,4.0147,0;4.683,7.6161,0;.9536,6.6061,0;4.1807,8.4807,0;5.1899,5.0193,0;4.3252,4.517,0;-.2761,5.7368,0;1.9582,4.8767,0;4.6876,5.884,0;5.5477,8.1184,0;2.5959,3.5124,0;.5939,4.2391,0;3.4559,5.7467,0;6.1853,6.754,0;4.6776,9.6161,0;4.8275,3.6523,0;6.4097,9.6207,0;9.7385,7.6617,0;-4.1762,3.4712,0;6.3976,14.1311,0;-.4327,-.2506,0;-.4337,1.2544,0;8.4396,8.4107,0;9.7458,6.1623,0;-2.8773,2.7221,0;-4.1835,4.9705,0;5.0995,13.3807,0;7.6998,13.3877,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.1381,7.6559,0;8.4454,5.4056,0;-1.5758,3.4769,0;-2.8831,5.7272,0;5.1024,11.8762,0;7.7049,11.8831,0;3.9064,1.258,0;1.5671,7.5407,0;2.0695,6.6761,0;2.2506,7.3596,0;.8836,7.7219,0;.019,7.2196,0;.2001,7.9031,0;3.5671,7.5461,0;3.0648,8.4108,0;2.8836,7.7273,0;3.246,9.0943,0;4.1107,9.5966,0;3.4272,9.7778,0;5.8034,5.954,0;6.3058,5.0893,0;-.8897,4.8021,0;-1.392,5.6668,0;2.0985,2.5111,0;3.0985,2.5137,0;5.907,10.6193,0;6.907,10.622,0;1.8883,5.9926,0;3.7117,3.5824,0;4.2506,7.3649,0;.5213,6.3549,0;4.613,8.7319,0;5.4411,4.587,0;4.0741,4.9494,0;-.2775,6.2368,0;1.7094,4.443,0;4.1876,5.8827,0;5.9813,7.8695,0;2.1622,3.7612,0;5.3275,3.6537,0;

Duplicates CHEMBL102431_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.sdf

Formula	C₄₇H₅₅N₅O₆
MW	785.98
InChIKey	MHHKZFUWGOGERO-BGNHVWRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	117
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	7.4
logP	7.7491
PSA	157.89
MR	226.345
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.97167
PM7_Total_Energy_ev	-9218.76639
PM7_Electronic_Energy_ev	-123020.82623
PM7_Dipole_Debye	3.26152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	716.37
PM7_COSMO_Volue_cubic_ang	1013.13
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.4699136398272796
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-(1-naphthylmethylamino)-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3cccc4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1cccc2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/f/h49-52H
InChI_3D	1S/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t39-,40-,41-,42+,43+/m0/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,6,7,8,9,10,11,4,5,12,16,17,18,19,20,21,13,15,22,14,37,38,39,40,44,45,25,26,27,23,28,24,46,41,43,42,47,29,31,30,32,52,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(17,18)(19,20)(21,22)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;;s4;s5;d12;s6;d7;s8;d9;s10;d11;s12;d13s15;d14s23;d16s17;d18s19;d20s21;d22s24;;;;;;;;;s25;s26;s28;s27;s29;s30;s31;s33s34s41;s35s36s43;s37;s42s46;s29s38;s30s41;s31s46;s32s43;s39s42;d29;d30;d31;d32;s47;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;/rC:9.3062,7.4105,0;-3.7439,3.7223,0;6.399,13.6311,0;;0,1.0057,0;8.4402,7.9107,0;9.3117,6.4105,0;-2.8779,3.2221,0;-3.7494,4.7223,0;5.5328,13.1312,0;7.2678,13.1359,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.5711,7.4058,0;8.4426,5.9056,0;-2.0087,3.727,0;-2.8803,5.2272,0;5.5355,12.1261,0;7.2705,12.1307,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.5678,6.4007,0;-2.0055,4.7322,0;6.4043,11.6207,0;2.6012,1.5124,0;.5912,5.2391,0;2.9582,4.8794,0;5.1853,6.7514,0;5.545,9.1184,0;1.8183,7.1084,0;.4513,7.4708,0;3.316,7.9784,0;3.6784,9.3454,0;6.0546,5.5216,0;-1.1408,5.2345,0;2.5985,2.5124,0;6.407,10.6207,0;1.4559,5.7414,0;3.4605,4.0147,0;4.683,7.6161,0;.9536,6.6061,0;4.1807,8.4807,0;5.1899,5.0193,0;4.3252,4.517,0;-.2761,5.7368,0;1.9582,4.8767,0;4.6876,5.884,0;5.5477,8.1184,0;2.5959,3.5124,0;.5939,4.2391,0;3.4559,5.7467,0;6.1853,6.754,0;4.6776,9.6161,0;4.8275,3.6523,0;6.4097,9.6207,0;9.7385,7.6617,0;-4.1762,3.4712,0;6.3976,14.1311,0;-.4327,-.2506,0;-.4337,1.2544,0;8.4396,8.4107,0;9.7458,6.1623,0;-2.8773,2.7221,0;-4.1835,4.9705,0;5.0995,13.3807,0;7.6998,13.3877,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.1381,7.6559,0;8.4454,5.4056,0;-1.5758,3.4769,0;-2.8831,5.7272,0;5.1024,11.8762,0;7.7049,11.8831,0;3.9064,1.258,0;1.5671,7.5407,0;2.0695,6.6761,0;2.2506,7.3596,0;.8836,7.7219,0;.019,7.2196,0;.2001,7.9031,0;3.5671,7.5461,0;3.0648,8.4108,0;2.8836,7.7273,0;3.246,9.0943,0;4.1107,9.5966,0;3.4272,9.7778,0;5.8034,5.954,0;6.3058,5.0893,0;-.8897,4.8021,0;-1.392,5.6668,0;2.0985,2.5111,0;3.0985,2.5137,0;5.907,10.6193,0;6.907,10.622,0;1.8883,5.9926,0;3.7117,3.5824,0;4.2506,7.3649,0;.5213,6.3549,0;4.613,8.7319,0;5.4411,4.587,0;4.0741,4.9494,0;-.2775,6.2368,0;1.7094,4.443,0;4.1876,5.8827,0;5.9813,7.8695,0;2.1622,3.7612,0;5.3275,3.6537,0;
Duplicates	CHEMBL102431_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p0.sdf