CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105898 (6157)

Formula C₄₈H₅₅N₅O₆

MW 797.99

InChIKey HMSKCZXYEIDCLU-XJAUJRCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 8.15

logP 8.2673

PSA 157.89

MR 231.006

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.26956

PM7_Total_Energy_ev -9341.8732

PM7_Electronic_Energy_ev -118094.59144

PM7_Dipole_Debye 7.40057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 775.79

PM7_COSMO_Volue_cubic_ang 1026.29

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.3590492405063292

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-4-oxo-3-(4-phenylanilino)butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)c2ccc(cc2)NC(C(=O)NC(C(=O)NCc3ccccc3)C(C)C)C(C(Cc4ccccc4)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5)O

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)Nc1ccc(cc1)c1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C48H55N5O6/c1-32(2)41(45(55)49-30-35-19-11-6-12-20-35)52-47(57)43(50-39-27-25-38(26-28-39)37-23-15-8-16-24-37)44(54)40(29-34-17-9-5-10-18-34)51-46(56)42(33(3)4)53-48(58)59-31-36-21-13-7-14-22-36/h5-28,32-33,40-44,50,54H,29-31H2,1-4H3,(H,49,55)(H,51,56)(H,52,57)(H,53,58)/f/h49,51-53H

InChI_3D 1S/C48H55N5O6/c1-32(2)41(45(55)49-30-35-19-11-6-12-20-35)52-47(57)43(50-39-27-25-38(26-28-39)37-23-15-8-16-24-37)44(54)40(29-34-17-9-5-10-18-34)51-46(56)42(33(3)4)53-48(58)59-31-36-21-13-7-14-22-36/h5-28,32-33,40-44,50,54H,29-31H2,1-4H3,(H,49,55)(H,51,56)(H,52,57)(H,53,58)/t40-,41-,42-,43+,44+/m0/s1

AuxInfo 1/1/N:35,36,37,38,2,3,4,1,7,8,9,10,11,12,5,6,17,18,19,20,21,22,13,14,15,16,23,24,39,40,41,45,46,27,28,29,25,26,30,47,42,44,43,48,31,33,32,34,50,49,52,51,53,58,54,56,55,57,59/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;;;s7;d8;s9;d10;s11;d12;d15;s16;d13s14;s15d16s25;d17s18;d19s20;d21s22;s23d24;;;;;;;;;s27;s28;s29;s31;s32;s33;s35s36s42;s37s38s44;s39;s43s47;s30s43;s31s40;s32s42;s33s47;s34s44;d31;d32;d33;d34;s48;s34s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s58;/rC:;-4.2462,1.4161,0;-4.7052,13.3741,0;-9.6085,5.8067,0;-.8675,.4975,0;.8675,.4975,0;-4.7488,2.2807,0;-3.2462,1.4132,0;-4.7081,12.374,0;-3.8406,13.8766,0;-9.111,6.6742,0;-9.111,4.9392,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-4.2462,3.1512,0;-2.7436,2.2837,0;-3.8375,11.8714,0;-2.97,13.374,0;-8.1058,6.6742,0;-8.1058,4.9392,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;-3.241,3.1572,0;-2.9641,12.3689,0;-7.5981,5.8067,0;0,5.0208,0;-1.2321,10.3689,0;-.366,8.1368,0;-2.7321,7.0387,0;-5.0981,6.6727,0;1,10.2349,0;1.366,8.8689,0;-3.9641,8.9048,0;-5.3301,8.5387,0;-2.366,4.6727,0;-2.0981,11.8689,0;-6.5981,5.8067,0;-.366,9.8689,0;-.866,7.2708,0;-3.5981,7.5387,0;.5,9.3689,0;-4.4641,8.0387,0;-1.866,5.5387,0;-1.366,6.4048,0;0,6.7708,0;-1.2321,11.3689,0;-.866,9.0029,0;-2.7321,6.0387,0;-4.0981,6.6727,0;-2.0981,9.8689,0;.634,8.1368,0;-1.866,7.5387,0;-5.5981,7.5387,0;-.5,5.9048,0;-5.5981,5.8067,0;0,-.5,0;-4.4962,.9831,0;-5.1382,13.6241,0;-10.1085,5.8067,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2488,2.28,0;-2.9968,.9798,0;-5.1414,12.1247,0;-3.8413,14.3766,0;-9.3616,7.1068,0;-9.3616,4.5066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-4.4974,3.5835,0;-2.2436,2.2823,0;-3.839,11.3715,0;-2.5378,13.6253,0;-7.8571,7.1079,0;-7.8571,4.5055,0;-1.3012,4.7618,0;1.3012,4.7618,0;.567,10.4849,0;1.433,9.9849,0;1.25,10.6679,0;1.616,9.3019,0;1.116,8.4359,0;1.799,8.6189,0;-3.5311,8.6548,0;-4.3971,9.1548,0;-3.7141,9.3378,0;-5.0801,8.9718,0;-5.5801,8.1057,0;-5.7631,8.7887,0;-2.799,4.9227,0;-1.933,4.4227,0;-2.3481,11.4359,0;-1.8481,12.3019,0;-6.5981,6.3067,0;-6.5981,5.3067,0;-.116,10.3019,0;-1.299,7.5208,0;-3.3481,7.9718,0;.25,8.9359,0;-4.7141,7.6057,0;-1.433,5.2887,0;-1.799,6.6548,0;.433,7.0208,0;-.799,11.6189,0;-1.366,9.0029,0;-3.1651,5.7887,0;-3.8481,6.2397,0;-.067,6.1548,0;

Duplicates CHEMBL105898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.sdf

Formula	C₄₈H₅₅N₅O₆
MW	797.99
InChIKey	HMSKCZXYEIDCLU-XJAUJRCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	8.15
logP	8.2673
PSA	157.89
MR	231.006
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.26956
PM7_Total_Energy_ev	-9341.8732
PM7_Electronic_Energy_ev	-118094.59144
PM7_Dipole_Debye	7.40057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	775.79
PM7_COSMO_Volue_cubic_ang	1026.29
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.3590492405063292
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-4-oxo-3-(4-phenylanilino)butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)c2ccc(cc2)NC(C(=O)NC(C(=O)NCc3ccccc3)C(C)C)C(C(Cc4ccccc4)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5)O
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)Nc1ccc(cc1)c1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C48H55N5O6/c1-32(2)41(45(55)49-30-35-19-11-6-12-20-35)52-47(57)43(50-39-27-25-38(26-28-39)37-23-15-8-16-24-37)44(54)40(29-34-17-9-5-10-18-34)51-46(56)42(33(3)4)53-48(58)59-31-36-21-13-7-14-22-36/h5-28,32-33,40-44,50,54H,29-31H2,1-4H3,(H,49,55)(H,51,56)(H,52,57)(H,53,58)/f/h49,51-53H
InChI_3D	1S/C48H55N5O6/c1-32(2)41(45(55)49-30-35-19-11-6-12-20-35)52-47(57)43(50-39-27-25-38(26-28-39)37-23-15-8-16-24-37)44(54)40(29-34-17-9-5-10-18-34)51-46(56)42(33(3)4)53-48(58)59-31-36-21-13-7-14-22-36/h5-28,32-33,40-44,50,54H,29-31H2,1-4H3,(H,49,55)(H,51,56)(H,52,57)(H,53,58)/t40-,41-,42-,43+,44+/m0/s1
AuxInfo	1/1/N:35,36,37,38,2,3,4,1,7,8,9,10,11,12,5,6,17,18,19,20,21,22,13,14,15,16,23,24,39,40,41,45,46,27,28,29,25,26,30,47,42,44,43,48,31,33,32,34,50,49,52,51,53,58,54,56,55,57,59/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;;;s7;d8;s9;d10;s11;d12;d15;s16;d13s14;s15d16s25;d17s18;d19s20;d21s22;s23d24;;;;;;;;;s27;s28;s29;s31;s32;s33;s35s36s42;s37s38s44;s39;s43s47;s30s43;s31s40;s32s42;s33s47;s34s44;d31;d32;d33;d34;s48;s34s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s58;/rC:;-4.2462,1.4161,0;-4.7052,13.3741,0;-9.6085,5.8067,0;-.8675,.4975,0;.8675,.4975,0;-4.7488,2.2807,0;-3.2462,1.4132,0;-4.7081,12.374,0;-3.8406,13.8766,0;-9.111,6.6742,0;-9.111,4.9392,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-4.2462,3.1512,0;-2.7436,2.2837,0;-3.8375,11.8714,0;-2.97,13.374,0;-8.1058,6.6742,0;-8.1058,4.9392,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;-3.241,3.1572,0;-2.9641,12.3689,0;-7.5981,5.8067,0;0,5.0208,0;-1.2321,10.3689,0;-.366,8.1368,0;-2.7321,7.0387,0;-5.0981,6.6727,0;1,10.2349,0;1.366,8.8689,0;-3.9641,8.9048,0;-5.3301,8.5387,0;-2.366,4.6727,0;-2.0981,11.8689,0;-6.5981,5.8067,0;-.366,9.8689,0;-.866,7.2708,0;-3.5981,7.5387,0;.5,9.3689,0;-4.4641,8.0387,0;-1.866,5.5387,0;-1.366,6.4048,0;0,6.7708,0;-1.2321,11.3689,0;-.866,9.0029,0;-2.7321,6.0387,0;-4.0981,6.6727,0;-2.0981,9.8689,0;.634,8.1368,0;-1.866,7.5387,0;-5.5981,7.5387,0;-.5,5.9048,0;-5.5981,5.8067,0;0,-.5,0;-4.4962,.9831,0;-5.1382,13.6241,0;-10.1085,5.8067,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2488,2.28,0;-2.9968,.9798,0;-5.1414,12.1247,0;-3.8413,14.3766,0;-9.3616,7.1068,0;-9.3616,4.5066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-4.4974,3.5835,0;-2.2436,2.2823,0;-3.839,11.3715,0;-2.5378,13.6253,0;-7.8571,7.1079,0;-7.8571,4.5055,0;-1.3012,4.7618,0;1.3012,4.7618,0;.567,10.4849,0;1.433,9.9849,0;1.25,10.6679,0;1.616,9.3019,0;1.116,8.4359,0;1.799,8.6189,0;-3.5311,8.6548,0;-4.3971,9.1548,0;-3.7141,9.3378,0;-5.0801,8.9718,0;-5.5801,8.1057,0;-5.7631,8.7887,0;-2.799,4.9227,0;-1.933,4.4227,0;-2.3481,11.4359,0;-1.8481,12.3019,0;-6.5981,6.3067,0;-6.5981,5.3067,0;-.116,10.3019,0;-1.299,7.5208,0;-3.3481,7.9718,0;.25,8.9359,0;-4.7141,7.6057,0;-1.433,5.2887,0;-1.799,6.6548,0;.433,7.0208,0;-.799,11.6189,0;-1.366,9.0029,0;-3.1651,5.7887,0;-3.8481,6.2397,0;-.067,6.1548,0;
Duplicates	CHEMBL105898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105898.sdf