CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104685_p7 (4870)

Formula C₃₂H₃₉N₄O₃S

MW 559.75

InChIKey QTNAAUNGPVSOQG-GKVQNALPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 5.3031

PSA 129.21

MR 165.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.36225

PM7_Total_Energy_ev -6259.17452

PM7_Electronic_Energy_ev -66657.0387

PM7_Dipole_Debye 5.24647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 544.57

PM7_COSMO_Volue_cubic_ang 727.48

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 8.331739093387867

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NC(C)Cc4ccccc4

Canonical_SMILES O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)N[C@@H](Cc1ccccc1)C)C(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C32H38N4O3S/c1-22(19-23-13-7-4-8-14-23)34-30(39)28-32(2,3)40-31(36-28)27(29(38)33-21-25-17-11-6-12-18-25)35-26(37)20-24-15-9-5-10-16-24/h4-18,22,27-28,31,36H,19-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/p+1/fC32H39N4O3S/h33-36H/q+1

InChI_3D 1S/C32H38N4O3S/c1-22(19-23-13-7-4-8-14-23)34-30(39)28-32(2,3)40-31(36-28)27(29(38)33-21-25-17-11-6-12-18-25)35-26(37)20-24-15-9-5-10-16-24/h4-18,22,27-28,31,36H,19-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/p+1/t22-,27-,28+,31-/m1/s1

AuxInfo 1/1/N:27,25,26,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,30,32,17,16,18,20,31,22,21,19,23,24,35,34,36,33,38,39,37,40/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s19;;s22;s24;s24;;s16s20;s17;s18;s21s23;s27s29;s22s23;s19s32;s21s30;s20s31;d19;d20;d21;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s33;/rC:3.8244,7.0206,0;-4.5133,-3.7379,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-3.9286,-4.5492,0;-4.1084,-2.8235,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-2.9288,-4.445,0;-3.1086,-2.7193,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5137,-3.5296,0;5.2771,.8139,0;.1814,-1.7406,0;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;.4701,-3.2186,0;2.3166,4.415,0;-1.5191,-3.4259,0;4.4115,1.3148,0;1.814,1.8174,0;-.5245,-3.3223,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.6785,.3165,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0106,-3.7898,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.133,-5.0055,0;-4.4025,-2.4192,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.6364,-4.8506,0;-2.9062,-2.2622,0;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;.5219,-3.7159,0;.9674,-3.1668,0;.4183,-2.7213,0;2.7494,4.1646,0;1.8838,4.6654,0;-1.4673,-3.9232,0;-1.5709,-2.9286,0;4.1611,.882,0;4.662,1.7476,0;1.3812,2.0679,0;-.4727,-3.8196,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;

Duplicates CHEMBL104685_p7;CHEMBL320202_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.sdf

Formula	C₃₂H₃₉N₄O₃S
MW	559.75
InChIKey	QTNAAUNGPVSOQG-GKVQNALPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	5.3031
PSA	129.21
MR	165.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.36225
PM7_Total_Energy_ev	-6259.17452
PM7_Electronic_Energy_ev	-66657.0387
PM7_Dipole_Debye	5.24647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	544.57
PM7_COSMO_Volue_cubic_ang	727.48
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	8.331739093387867
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(C(S3)(C)C)C(=O)NC(C)Cc4ccccc4
Canonical_SMILES	O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)N[C@@H](Cc1ccccc1)C)C(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C32H38N4O3S/c1-22(19-23-13-7-4-8-14-23)34-30(39)28-32(2,3)40-31(36-28)27(29(38)33-21-25-17-11-6-12-18-25)35-26(37)20-24-15-9-5-10-16-24/h4-18,22,27-28,31,36H,19-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/p+1/fC32H39N4O3S/h33-36H/q+1
InChI_3D	1S/C32H38N4O3S/c1-22(19-23-13-7-4-8-14-23)34-30(39)28-32(2,3)40-31(36-28)27(29(38)33-21-25-17-11-6-12-18-25)35-26(37)20-24-15-9-5-10-16-24/h4-18,22,27-28,31,36H,19-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/p+1/t22-,27-,28+,31-/m1/s1
AuxInfo	1/1/N:27,25,26,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,29,28,30,32,17,16,18,20,31,22,21,19,23,24,35,34,36,33,38,39,37,40/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s19;;s22;s24;s24;;s16s20;s17;s18;s21s23;s27s29;s22s23;s19s32;s21s30;s20s31;d19;d20;d21;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s33;/rC:3.8244,7.0206,0;-4.5133,-3.7379,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;-3.9286,-4.5492,0;-4.1084,-2.8235,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;-2.9288,-4.445,0;-3.1086,-2.7193,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;-2.5137,-3.5296,0;5.2771,.8139,0;.1814,-1.7406,0;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;.4701,-3.2186,0;2.3166,4.415,0;-1.5191,-3.4259,0;4.4115,1.3148,0;1.814,1.8174,0;-.5245,-3.3223,0;1.0014,0,0;-.6282,-2.3276,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;2.6785,.3165,0;.5007,1.5426,0;4.0749,7.4533,0;-5.0106,-3.7898,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;-4.133,-5.0055,0;-4.4025,-2.4192,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;-2.6364,-4.8506,0;-2.9062,-2.2622,0;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;.5219,-3.7159,0;.9674,-3.1668,0;.4183,-2.7213,0;2.7494,4.1646,0;1.8838,4.6654,0;-1.4673,-3.9232,0;-1.5709,-2.9286,0;4.1611,.882,0;4.662,1.7476,0;1.3812,2.0679,0;-.4727,-3.8196,0;1.4903,-.1047,0;-1.0847,-2.1239,0;3.5465,2.3157,0;2.8148,2.6824,0;.9488,-.4972,0;
Duplicates	CHEMBL104685_p7;CHEMBL320202_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104685_p7.sdf