CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105679_p7 (5894)

Formula C₂₈H₃₉N₄O₄S

MW 527.7

InChIKey VKKGVLUDMWPWOL-XTJCNYOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.72

logP 3.6888

PSA 149.44

MR 151.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.30561

PM7_Total_Energy_ev -6063.50648

PM7_Electronic_Energy_ev -64280.68834

PM7_Dipole_Debye 6.66677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 492.31

PM7_COSMO_Volue_cubic_ang 680.82

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -7.9635

PM7_Electronigativity_ev 7.9635

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 8.071443585337915

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-1-(hydroxymethyl)-2-methyl-propyl]-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(CO)C(C)C

Canonical_SMILES OC[C@@H](C(C)C)NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1

InChI 1/C28H38N4O4S/c1-18(2)21(17-33)30-26(36)24-28(3,4)37-27(32-24)23(25(35)29-16-20-13-9-6-10-14-20)31-22(34)15-19-11-7-5-8-12-19/h5-14,18,21,23-24,27,32-33H,15-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)/p+1/fC28H39N4O4S/h29-32H/q+1

InChI_3D 1S/C28H38N4O4S/c1-18(2)21(17-33)30-26(36)24-28(3,4)37-27(32-24)23(25(35)29-16-20-13-9-6-10-14-20)31-22(34)15-19-11-7-5-8-12-19/h5-14,18,21,23-24,27,32-33H,15-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)/p+1/t21-,23+,24-,27+/m0/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,9,10,23,24,25,27,11,12,28,14,26,16,15,13,17,18,31,30,32,29,36,34,35,33,37/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;;s11s14;s12;;s15s17;s21s22;s25s27;s16s17;s13s28;s15s24;s14s26;d13;d14;d15;s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s36;s29;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.2187,-3.2877,0;3.1097,-2.1895,0;2.3166,4.415,0;4.4115,1.3148,0;.1259,-2.5004,0;1.814,1.8174,0;2.1151,-2.2931,0;1.1205,-2.3968,0;1.0014,0,0;1.0168,-1.4022,0;3.546,1.8157,0;2.3148,2.6829,0;-.7059,-1.5817,0;.8157,3.5505,0;2.6785,.3165,0;-.8687,-2.6041,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7161,-3.2359,0;1.7214,-3.3396,0;2.2706,-3.785,0;3.1615,-2.6868,0;3.0579,-1.6922,0;3.607,-2.1377,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;.1777,-2.9977,0;.074,-2.0031,0;1.3812,2.0679,0;2.0633,-1.7958,0;1.1723,-2.8941,0;1.4903,-.1047,0;1.4216,-1.1086,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.0725,-3.0607,0;.9488,-.4972,0;

Duplicates CHEMBL105679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.sdf

Formula	C₂₈H₃₉N₄O₄S
MW	527.7
InChIKey	VKKGVLUDMWPWOL-XTJCNYOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.72
logP	3.6888
PSA	149.44
MR	151.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.30561
PM7_Total_Energy_ev	-6063.50648
PM7_Electronic_Energy_ev	-64280.68834
PM7_Dipole_Debye	6.66677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	492.31
PM7_COSMO_Volue_cubic_ang	680.82
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-7.9635
PM7_Electronigativity_ev	7.9635
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	8.071443585337915
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R})-1-(hydroxymethyl)-2-methyl-propyl]-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(CO)C(C)C
Canonical_SMILES	OC[C@@H](C(C)C)NC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1
InChI	1/C28H38N4O4S/c1-18(2)21(17-33)30-26(36)24-28(3,4)37-27(32-24)23(25(35)29-16-20-13-9-6-10-14-20)31-22(34)15-19-11-7-5-8-12-19/h5-14,18,21,23-24,27,32-33H,15-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)/p+1/fC28H39N4O4S/h29-32H/q+1
InChI_3D	1S/C28H38N4O4S/c1-18(2)21(17-33)30-26(36)24-28(3,4)37-27(32-24)23(25(35)29-16-20-13-9-6-10-14-20)31-22(34)15-19-11-7-5-8-12-19/h5-14,18,21,23-24,27,32-33H,15-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,34)/p+1/t21-,23+,24-,27+/m0/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,9,10,23,24,25,27,11,12,28,14,26,16,15,13,17,18,31,30,32,29,36,34,35,33,37/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;;s16;s18;s18;;;s11s14;s12;;s15s17;s21s22;s25s27;s16s17;s13s28;s15s24;s14s26;d13;d14;d15;s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s36;s29;/rC:3.8244,7.0206,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.2187,-3.2877,0;3.1097,-2.1895,0;2.3166,4.415,0;4.4115,1.3148,0;.1259,-2.5004,0;1.814,1.8174,0;2.1151,-2.2931,0;1.1205,-2.3968,0;1.0014,0,0;1.0168,-1.4022,0;3.546,1.8157,0;2.3148,2.6829,0;-.7059,-1.5817,0;.8157,3.5505,0;2.6785,.3165,0;-.8687,-2.6041,0;.5007,1.5426,0;4.0749,7.4533,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.7161,-3.2359,0;1.7214,-3.3396,0;2.2706,-3.785,0;3.1615,-2.6868,0;3.0579,-1.6922,0;3.607,-2.1377,0;2.7494,4.1646,0;1.8838,4.6654,0;4.1611,.882,0;4.662,1.7476,0;.1777,-2.9977,0;.074,-2.0031,0;1.3812,2.0679,0;2.0633,-1.7958,0;1.1723,-2.8941,0;1.4903,-.1047,0;1.4216,-1.1086,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.0725,-3.0607,0;.9488,-.4972,0;
Duplicates	CHEMBL105679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105679_p7.sdf