CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104576_p7 (4756)

Formula C₄₁H₄₆N₇O₅S

MW 748.92

InChIKey BGTODZAMNVMTGT-MWLAFKTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.81

logP 5.6222

PSA 207.22

MR 214.527

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.98799

PM7_Total_Energy_ev -8607.71213

PM7_Electronic_Energy_ev -111732.64346

PM7_Dipole_Debye 3.87238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.141

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 617.75

PM7_COSMO_Volue_cubic_ang 940.13

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 11.141

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -7.569

PM7_Electronigativity_ev 7.569

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 8.019283454647256

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-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(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]1[NH2+][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)/p+1/fC41H46N7O5S/h42-44,46-48H/q+1

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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:13.1838,-8.4676,0;8.7855,5.1289,0;15.6112,-.9618,0;13.5931,-7.5551,0;12.1896,-8.5751,0;9.6531,4.6315,0;7.9181,4.6314,0;14.6988,-.5525,0;15.7188,-1.956,0;;0,1.0058,0;13.0021,-6.742,0;11.5986,-7.762,0;9.6531,3.6263,0;7.9181,3.6262,0;13.8856,-1.1435,0;14.9057,-2.547,0;.868,-.4979,0;.868,1.5137,0;12.0019,-6.8413,0;8.7856,3.1185,0;13.985,-2.1437,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.6519,-.1315,0;10.826,-5.2235,0;4.7857,1.3683,0;11.4535,-2.913,0;8.652,-1.8815,0;10.0567,-2.6921,0;8.4458,-2.86,0;6.7816,-2.3189,0;8.0371,-3.7727,0;11.4139,-6.0324,0;8.7857,1.3685,0;13.1761,-2.7317,0;5.7857,1.3684,0;10.6446,-3.501,0;7.7857,1.3685,0;6.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;9.648,-1.7776,0;4.2858,.5023,0;7.7858,.3685,0;12.3672,-3.3196,0;11.2326,-4.3099,0;9.5179,.3686,0;9.8315,-5.3282,0;4.2857,2.2343,0;11.3488,-1.9185,0;6.7857,2.3684,0;9.3099,-3.3638,0;13.4778,-8.872,0;8.7855,5.6289,0;16.0157,-.6678,0;14.0904,-7.5035,0;11.987,-9.0323,0;10.0857,4.8821,0;7.4854,4.882,0;14.6471,-.0552,0;16.1759,-2.1586,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2067,-6.2858,0;11.1015,-7.8159,0;10.0869,3.3776,0;7.4844,3.3774,0;13.4294,-.9389,0;14.9595,-3.0441,0;.8677,-.9979,0;.868,2.0137,0;8.1547,-1.8297,0;10.4895,-2.4417,0;6.9362,-1.8434,0;6.627,-2.7944,0;6.3061,-2.1643,0;7.5807,-3.5683,0;8.4934,-3.977,0;7.8327,-4.229,0;11.8184,-5.7384,0;11.0095,-6.3264,0;9.2857,1.3686,0;8.7858,.8685,0;12.8821,-2.3272,0;13.47,-3.1361,0;5.7858,.8684,0;5.7857,1.8684,0;10.2402,-3.7949,0;7.7857,1.8685,0;6.7858,.8684,0;2.8483,1.7923,0;10.1234,-1.6228,0;4.5358,.0693,0;7.3528,.1185,0;12.4195,-3.8169,0;11.7298,-4.2575,0;6.3527,2.6184,0;9.544,-1.2885,0;

Duplicates CHEMBL104576_p7;CHEMBL324230_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.sdf

Formula	C₄₁H₄₆N₇O₅S
MW	748.92
InChIKey	BGTODZAMNVMTGT-MWLAFKTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.81
logP	5.6222
PSA	207.22
MR	214.527
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.98799
PM7_Total_Energy_ev	-8607.71213
PM7_Electronic_Energy_ev	-111732.64346
PM7_Dipole_Debye	3.87238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.141
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	617.75
PM7_COSMO_Volue_cubic_ang	940.13
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	11.141
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-7.569
PM7_Electronigativity_ev	7.569
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	8.019283454647256
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-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(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]1[NH2+][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)/p+1/fC41H46N7O5S/h42-44,46-48H/q+1
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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/rC:13.1838,-8.4676,0;8.7855,5.1289,0;15.6112,-.9618,0;13.5931,-7.5551,0;12.1896,-8.5751,0;9.6531,4.6315,0;7.9181,4.6314,0;14.6988,-.5525,0;15.7188,-1.956,0;;0,1.0058,0;13.0021,-6.742,0;11.5986,-7.762,0;9.6531,3.6263,0;7.9181,3.6262,0;13.8856,-1.1435,0;14.9057,-2.547,0;.868,-.4979,0;.868,1.5137,0;12.0019,-6.8413,0;8.7856,3.1185,0;13.985,-2.1437,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;8.6519,-.1315,0;10.826,-5.2235,0;4.7857,1.3683,0;11.4535,-2.913,0;8.652,-1.8815,0;10.0567,-2.6921,0;8.4458,-2.86,0;6.7816,-2.3189,0;8.0371,-3.7727,0;11.4139,-6.0324,0;8.7857,1.3685,0;13.1761,-2.7317,0;5.7857,1.3684,0;10.6446,-3.501,0;7.7857,1.3685,0;6.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;9.648,-1.7776,0;4.2858,.5023,0;7.7858,.3685,0;12.3672,-3.3196,0;11.2326,-4.3099,0;9.5179,.3686,0;9.8315,-5.3282,0;4.2857,2.2343,0;11.3488,-1.9185,0;6.7857,2.3684,0;9.3099,-3.3638,0;13.4778,-8.872,0;8.7855,5.6289,0;16.0157,-.6678,0;14.0904,-7.5035,0;11.987,-9.0323,0;10.0857,4.8821,0;7.4854,4.882,0;14.6471,-.0552,0;16.1759,-2.1586,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2067,-6.2858,0;11.1015,-7.8159,0;10.0869,3.3776,0;7.4844,3.3774,0;13.4294,-.9389,0;14.9595,-3.0441,0;.8677,-.9979,0;.868,2.0137,0;8.1547,-1.8297,0;10.4895,-2.4417,0;6.9362,-1.8434,0;6.627,-2.7944,0;6.3061,-2.1643,0;7.5807,-3.5683,0;8.4934,-3.977,0;7.8327,-4.229,0;11.8184,-5.7384,0;11.0095,-6.3264,0;9.2857,1.3686,0;8.7858,.8685,0;12.8821,-2.3272,0;13.47,-3.1361,0;5.7858,.8684,0;5.7857,1.8684,0;10.2402,-3.7949,0;7.7857,1.8685,0;6.7858,.8684,0;2.8483,1.7923,0;10.1234,-1.6228,0;4.5358,.0693,0;7.3528,.1185,0;12.4195,-3.8169,0;11.7298,-4.2575,0;6.3527,2.6184,0;9.544,-1.2885,0;
Duplicates	CHEMBL104576_p7;CHEMBL324230_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104576_p7.sdf