CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106965_p0 (7397)

Formula C₄₈H₅₈N₈O₈S₂

MW 939.16

InChIKey GJUACQHGCKQUSS-HOYGJPRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 129

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 5.32

logP 7.2952

PSA 267.72

MR 262.405

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.46006

PM7_Total_Energy_ev -10885.20295

PM7_Electronic_Energy_ev -164290.72791

PM7_Dipole_Debye 3.26397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 698.28

PM7_COSMO_Volue_cubic_ang 1135.2

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.7623350830078124

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenoxybenzoyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenoxybenzoyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)Oc2ccccc2C(=O)NC(C(=O)NCC)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)NCC)NC(=O)c5ccccc5Oc6ccccc6)(C)C

Canonical_SMILES CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)c1ccccc1Oc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1

InChI 1/C48H58N8O8S2/c1-7-49-41(59)35(53-39(57)31-23-15-17-25-33(31)63-29-19-11-9-12-20-29)45-55-37(47(3,4)65-45)43(61)51-27-28-52-44(62)38-48(5,6)66-46(56-38)36(42(60)50-8-2)54-40(58)32-24-16-18-26-34(32)64-30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/f/h49-54H

InChI_3D 1S/C48H58N8O8S2/c1-7-49-41(59)35(53-39(57)31-23-15-17-25-33(31)63-29-19-11-9-12-20-29)45-55-37(47(3,4)65-45)43(61)51-27-28-52-44(62)38-48(5,6)66-46(56-38)36(42(60)50-8-2)54-40(58)32-24-16-18-26-34(32)64-30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1

AuxInfo 1/1/N:41,42,37,38,39,40,43,44,1,2,5,6,7,8,3,4,9,10,13,14,15,16,11,12,17,18,45,46,21,22,19,20,23,24,47,48,31,32,25,26,29,30,27,28,33,34,35,36,55,56,53,54,51,52,49,50,57,58,61,62,59,60,63,64,65,66/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;s19;s20;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s41;s42;;s45;s29s33;s30s34;s31s33;s32s34;s25s47;s26s48;s27s45;s28s46;s29s43;s30s44;d25;d26;d27;d28;d29;d30;s21s23;s22s24;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.055,8.5525,0;-12.8919,2.3755,0;3.8227,5.2765,0;-11.2935,-3.2786,0;-.0549,8.5514,0;-1.5609,7.6899,0;-13.2016,1.4246,0;-11.9147,2.5884,0;3.3286,6.146,0;-11.9665,-2.5389,0;3.3218,4.411,0;-10.3152,-3.0714,0;.4442,7.6789,0;-1.0618,6.8174,0;-12.5273,.6791,0;-11.2405,1.8428,0;2.3235,6.15,0;-11.6579,-1.5822,0;2.3166,4.415,0;-10.0067,-2.1147,0;-.0567,6.8074,0;-11.5434,.8844,0;1.8123,5.2845,0;-10.6765,-1.3653,0;1.8157,3.5495,0;-9.0284,-1.9076,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;2.3148,2.6829,0;-8.3598,-2.6512,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;.8157,3.5505,0;-8.7186,-.9567,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;.8123,5.2885,0;-10.3695,-.4135,0;.5007,1.5426,0;-6.7123,-1.2812,0;-1.3032,8.9865,0;-13.2272,2.7463,0;4.3227,5.2746,0;-11.447,-3.7545,0;.1962,8.9838,0;-2.0609,7.6926,0;-13.6906,1.3203,0;-11.762,3.0644,0;3.581,6.5777,0;-12.4552,-2.6446,0;3.5707,3.9774,0;-9.9804,-3.4427,0;.9442,7.6784,0;-1.3147,6.3861,0;-12.6822,.2037,0;-10.752,1.9493,0;2.0765,6.5847,0;-11.9944,-1.2124,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.2948,-.4048,0;-5.1079,-2.6411,0;2.8148,2.6824,0;-8.5147,-3.1266,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;

Duplicates CHEMBL106965_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.sdf

Formula	C₄₈H₅₈N₈O₈S₂
MW	939.16
InChIKey	GJUACQHGCKQUSS-HOYGJPRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	129
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	5.32
logP	7.2952
PSA	267.72
MR	262.405
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.46006
PM7_Total_Energy_ev	-10885.20295
PM7_Electronic_Energy_ev	-164290.72791
PM7_Dipole_Debye	3.26397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	698.28
PM7_COSMO_Volue_cubic_ang	1135.2
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.7623350830078124
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenoxybenzoyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenoxybenzoyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)Oc2ccccc2C(=O)NC(C(=O)NCC)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)NCC)NC(=O)c5ccccc5Oc6ccccc6)(C)C
Canonical_SMILES	CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)c1ccccc1Oc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1
InChI	1/C48H58N8O8S2/c1-7-49-41(59)35(53-39(57)31-23-15-17-25-33(31)63-29-19-11-9-12-20-29)45-55-37(47(3,4)65-45)43(61)51-27-28-52-44(62)38-48(5,6)66-46(56-38)36(42(60)50-8-2)54-40(58)32-24-16-18-26-34(32)64-30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/f/h49-54H
InChI_3D	1S/C48H58N8O8S2/c1-7-49-41(59)35(53-39(57)31-23-15-17-25-33(31)63-29-19-11-9-12-20-29)45-55-37(47(3,4)65-45)43(61)51-27-28-52-44(62)38-48(5,6)66-46(56-38)36(42(60)50-8-2)54-40(58)32-24-16-18-26-34(32)64-30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
AuxInfo	1/1/N:41,42,37,38,39,40,43,44,1,2,5,6,7,8,3,4,9,10,13,14,15,16,11,12,17,18,45,46,21,22,19,20,23,24,47,48,31,32,25,26,29,30,27,28,33,34,35,36,55,56,53,54,51,52,49,50,57,58,61,62,59,60,63,64,65,66/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;s19;s20;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s41;s42;;s45;s29s33;s30s34;s31s33;s32s34;s25s47;s26s48;s27s45;s28s46;s29s43;s30s44;d25;d26;d27;d28;d29;d30;s21s23;s22s24;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.055,8.5525,0;-12.8919,2.3755,0;3.8227,5.2765,0;-11.2935,-3.2786,0;-.0549,8.5514,0;-1.5609,7.6899,0;-13.2016,1.4246,0;-11.9147,2.5884,0;3.3286,6.146,0;-11.9665,-2.5389,0;3.3218,4.411,0;-10.3152,-3.0714,0;.4442,7.6789,0;-1.0618,6.8174,0;-12.5273,.6791,0;-11.2405,1.8428,0;2.3235,6.15,0;-11.6579,-1.5822,0;2.3166,4.415,0;-10.0067,-2.1147,0;-.0567,6.8074,0;-11.5434,.8844,0;1.8123,5.2845,0;-10.6765,-1.3653,0;1.8157,3.5495,0;-9.0284,-1.9076,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;2.3148,2.6829,0;-8.3598,-2.6512,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;.8157,3.5505,0;-8.7186,-.9567,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;.8123,5.2885,0;-10.3695,-.4135,0;.5007,1.5426,0;-6.7123,-1.2812,0;-1.3032,8.9865,0;-13.2272,2.7463,0;4.3227,5.2746,0;-11.447,-3.7545,0;.1962,8.9838,0;-2.0609,7.6926,0;-13.6906,1.3203,0;-11.762,3.0644,0;3.581,6.5777,0;-12.4552,-2.6446,0;3.5707,3.9774,0;-9.9804,-3.4427,0;.9442,7.6784,0;-1.3147,6.3861,0;-12.6822,.2037,0;-10.752,1.9493,0;2.0765,6.5847,0;-11.9944,-1.2124,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.2948,-.4048,0;-5.1079,-2.6411,0;2.8148,2.6824,0;-8.5147,-3.1266,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;
Duplicates	CHEMBL106965_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106965_p0.sdf