CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104576_p0 (4755)

Formula C₄₁H₄₅N₇O₅S

MW 747.91

InChIKey BGTODZAMNVMTGT-MEIFDDJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.15

logP 5.408

PSA 202.64

MR 213.564

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.43388

PM7_Total_Energy_ev -8600.60119

PM7_Electronic_Energy_ev -110588.53325

PM7_Dipole_Debye 5.20666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 634.58

PM7_COSMO_Volue_cubic_ang 920.42

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.6045169099756693

OPENEYE_Name (2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-(1~{H}-benzimidazol-2-ylamino)-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)Nc5nc6ccccc6[nH]5)O

Canonical_SMILES O=C(C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O)Nc1nc2c([nH]1)cccc2

InChI 1/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/f/h42-44,46-47H

InChI_3D 1S/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/t31-,32-,35-,36+,39-/m1/s1

AuxInfo 1/1/N:33,34,2,1,3,6,7,4,5,8,9,10,11,14,15,12,13,16,17,18,19,36,35,38,37,21,20,22,23,24,40,41,27,28,39,30,29,26,31,25,32,47,46,42,43,48,45,44,53,50,51,52,49,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(29,30)(44,45)/F:33,34,2,1,3,6,7,4,5,8,9,11,10,14,15,12,13,16,17,19,18,36,35,38,37,21,20,22,24,23,40,41,27,28,39,30,29,26,31,25,32,47,46,43,42,48,45,44,53,50,51,52,49,54/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;s26;;s30;s32;s32;s20s27;s21;s22;s28;s29s31;s36;s38s40;s23d25;s24s25;s30s31;s25s28;s26s40;s29s37;s27s39;d26;d27;d28;d29;s41;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s44;s45;s46;s47;s48;s53;/rC:13.1838,-7.7176,0;8.7855,5.1289,0;15.6112,-.2118,0;13.593,-6.8051,0;12.1896,-7.8251,0;9.6531,4.6315,0;7.9181,4.6314,0;14.6987,.1975,0;15.7188,-1.206,0;;0,1.0058,0;13.002,-5.992,0;11.5986,-7.012,0;9.6531,3.6263,0;7.9181,3.6262,0;13.8856,-.3935,0;14.9057,-1.797,0;.868,-.4979,0;.868,1.5137,0;12.0018,-6.0913,0;8.7856,3.1185,0;13.9849,-1.3937,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.6519,-.1315,0;10.826,-4.4735,0;4.7857,1.3683,0;11.4535,-2.163,0;8.6519,-1.1315,0;10.0567,-1.9421,0;8.4458,-2.11,0;6.7815,-1.5689,0;8.037,-3.0227,0;11.4139,-5.2824,0;8.7857,1.3685,0;13.176,-1.9817,0;5.7857,1.3684,0;10.6446,-2.751,0;7.7857,1.3685,0;6.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;9.6479,-1.0276,0;4.2858,.5023,0;7.7858,.3685,0;12.3671,-2.5696,0;11.2325,-3.5599,0;9.5179,.3686,0;9.8314,-4.5782,0;4.2857,2.2343,0;11.3488,-1.1685,0;6.7857,2.3684,0;9.3099,-2.6138,0;13.4778,-8.122,0;8.7855,5.6289,0;16.0156,.0822,0;14.0904,-6.7535,0;11.9869,-8.2823,0;10.0857,4.8821,0;7.4854,4.882,0;14.6471,.6948,0;16.1759,-1.4086,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2067,-5.5358,0;11.1015,-7.0659,0;10.0869,3.3776,0;7.4844,3.3774,0;13.4294,-.1889,0;14.9595,-2.2941,0;.8677,-.9979,0;.868,2.0137,0;8.1546,-1.0797,0;10.4895,-1.6917,0;6.9362,-1.0934,0;6.6269,-2.0444,0;6.3061,-1.4143,0;7.5807,-2.8183,0;8.4933,-3.227,0;7.8326,-3.479,0;11.8183,-4.9884,0;11.0094,-5.5764,0;9.2857,1.3686,0;8.7858,.8685,0;12.8821,-1.5772,0;13.47,-2.3861,0;5.7858,.8684,0;5.7857,1.8684,0;10.2401,-3.0449,0;7.7857,1.8685,0;6.7858,.8684,0;2.8483,1.7923,0;9.8978,-.5945,0;4.5358,.0693,0;7.3528,.1185,0;12.4195,-3.0669,0;11.7298,-3.5075,0;6.3527,2.6184,0;

Duplicates CHEMBL104576_p0;CHEMBL324230_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.sdf

Formula	C₄₁H₄₅N₇O₅S
MW	747.91
InChIKey	BGTODZAMNVMTGT-MEIFDDJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.15
logP	5.408
PSA	202.64
MR	213.564
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.43388
PM7_Total_Energy_ev	-8600.60119
PM7_Electronic_Energy_ev	-110588.53325
PM7_Dipole_Debye	5.20666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	634.58
PM7_COSMO_Volue_cubic_ang	920.42
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.6045169099756693
OPENEYE_Name	(2~{R},4~{S})-~{N}-[(1~{R},2~{R})-4-(1~{H}-benzimidazol-2-ylamino)-1-benzyl-2-hydroxy-4-oxo-butyl]-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)Nc5nc6ccccc6[nH]5)O
Canonical_SMILES	O=C(C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O)Nc1nc2c([nH]1)cccc2
InChI	1/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/f/h42-44,46-47H
InChI_3D	1S/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/t31-,32-,35-,36+,39-/m1/s1
AuxInfo	1/1/N:33,34,2,1,3,6,7,4,5,8,9,10,11,14,15,12,13,16,17,18,19,36,35,38,37,21,20,22,23,24,40,41,27,28,39,30,29,26,31,25,32,47,46,42,43,48,45,44,53,50,51,52,49,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(29,30)(44,45)/F:33,34,2,1,3,6,7,4,5,8,9,11,10,14,15,12,13,16,17,19,18,36,35,38,37,21,20,22,24,23,40,41,27,28,39,30,29,26,31,25,32,47,46,43,42,48,45,44,53,50,51,52,49,54/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;s26;;s30;s32;s32;s20s27;s21;s22;s28;s29s31;s36;s38s40;s23d25;s24s25;s30s31;s25s28;s26s40;s29s37;s27s39;d26;d27;d28;d29;s41;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s44;s45;s46;s47;s48;s53;/rC:13.1838,-7.7176,0;8.7855,5.1289,0;15.6112,-.2118,0;13.593,-6.8051,0;12.1896,-7.8251,0;9.6531,4.6315,0;7.9181,4.6314,0;14.6987,.1975,0;15.7188,-1.206,0;;0,1.0058,0;13.002,-5.992,0;11.5986,-7.012,0;9.6531,3.6263,0;7.9181,3.6262,0;13.8856,-.3935,0;14.9057,-1.797,0;.868,-.4979,0;.868,1.5137,0;12.0018,-6.0913,0;8.7856,3.1185,0;13.9849,-1.3937,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.6519,-.1315,0;10.826,-4.4735,0;4.7857,1.3683,0;11.4535,-2.163,0;8.6519,-1.1315,0;10.0567,-1.9421,0;8.4458,-2.11,0;6.7815,-1.5689,0;8.037,-3.0227,0;11.4139,-5.2824,0;8.7857,1.3685,0;13.176,-1.9817,0;5.7857,1.3684,0;10.6446,-2.751,0;7.7857,1.3685,0;6.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;9.6479,-1.0276,0;4.2858,.5023,0;7.7858,.3685,0;12.3671,-2.5696,0;11.2325,-3.5599,0;9.5179,.3686,0;9.8314,-4.5782,0;4.2857,2.2343,0;11.3488,-1.1685,0;6.7857,2.3684,0;9.3099,-2.6138,0;13.4778,-8.122,0;8.7855,5.6289,0;16.0156,.0822,0;14.0904,-6.7535,0;11.9869,-8.2823,0;10.0857,4.8821,0;7.4854,4.882,0;14.6471,.6948,0;16.1759,-1.4086,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2067,-5.5358,0;11.1015,-7.0659,0;10.0869,3.3776,0;7.4844,3.3774,0;13.4294,-.1889,0;14.9595,-2.2941,0;.8677,-.9979,0;.868,2.0137,0;8.1546,-1.0797,0;10.4895,-1.6917,0;6.9362,-1.0934,0;6.6269,-2.0444,0;6.3061,-1.4143,0;7.5807,-2.8183,0;8.4933,-3.227,0;7.8326,-3.479,0;11.8183,-4.9884,0;11.0094,-5.5764,0;9.2857,1.3686,0;8.7858,.8685,0;12.8821,-1.5772,0;13.47,-2.3861,0;5.7858,.8684,0;5.7857,1.8684,0;10.2401,-3.0449,0;7.7857,1.8685,0;6.7858,.8684,0;2.8483,1.7923,0;9.8978,-.5945,0;4.5358,.0693,0;7.3528,.1185,0;12.4195,-3.0669,0;11.7298,-3.5075,0;6.3527,2.6184,0;
Duplicates	CHEMBL104576_p0;CHEMBL324230_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p0.sdf