CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100619_s0_p7 (652)

Formula C₂₉H₂₈N₅O₄S

MW 542.63

InChIKey CHQNQZTUBMLBST-FMESILPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 6.5241

PSA 178.78

MR 151.223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.43952

PM7_Total_Energy_ev -6222.282

PM7_Electronic_Energy_ev -59334.16315

PM7_Dipole_Debye 27.3644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.896

PM7_LUMO_Energy_ev -4.837

PM7_COSMO_Area_square_ang 512.81

PM7_COSMO_Volue_cubic_ang 638.75

PM7_Electron_Affinity_ev 4.837

PM7_Ionization_Energy_ev 10.896

PM7_Energy_Gap_ev 6.059

PM7_Global_Hardness_ev 3.0295

PM7_Global_Softness_ev 0.3300874731803928

PM7_Chemical_Potential_ev -7.8665

PM7_Electronigativity_ev 7.8665

PM7_Back_Donation_Energy_ev -0.757375

PM7_Electrophilicity_ev 10.213207171150355

OPENEYE_Name [amino-[3-[[(1~{R})-1-benzyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]carbamoyl]phenyl]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=C([C@H](NC(=O)c1cccc(c1)C(=[NH2])N)Cc1ccccc1)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C29H27N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17H2,(H3,30,31)(H,33,36)(H,34,35)(H2,32,37,38)/p+1/fC29H28N5O4S/h33-34H,30-32H2/q+1

InChI_3D 1S/C29H28N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17,30-31H2,(H,33,36)(H,34,35)(H2,32,37,38)/t25-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,6,12,13,10,11,7,16,8,9,14,15,28,17,22,18,20,21,23,19,29,24,25,26,27,30,31,32,33,34,35,36,37,38,39/E:(2,3)(7,8)(13,14)(15,16)(30,31)(37,38)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;d12s13;s14d15;d16s19;s20;s21;;s22;s27s28;d25;s25;;s23s27;s26s29;d26;d27;;;s24s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s30;/rC:;-7.7605,4.0044,0;-.8675,.4975,0;.8675,.4975,0;-8.2655,4.8675,0;4.0129,4.0089,0;-6.7604,4.0044,0;-4.0129,5.7439,0;-4.0129,4.0089,0;4.5104,4.8764,0;3.0077,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0077,5.7439,0;-3.0077,4.0089,0;-7.7655,5.7395,0;3.0077,5.7439,0;-4.5104,4.8764,0;-6.2604,4.8764,0;4.0129,5.7439,0;2.5,4.8764,0;0,2.0104,0;-2.5,4.8764,0;-6.7604,5.7484,0;4.5142,6.6092,0;1.5,4.8764,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;5.5142,6.6078,0;4.0154,7.476,0;-5.7655,7.4834,0;-1.5,4.8764,0;1,4.0104,0;1,5.7425,0;-1.5,3.1444,0;-5.3955,6.1184,0;-7.1305,7.1133,0;-6.263,6.6159,0;0,-.5,0;-8.0092,3.5706,0;-1.3001,.2469,0;1.3001,.2469,0;-8.7655,4.8653,0;4.2635,3.5763,0;-6.5098,3.5718,0;-4.2635,6.1766,0;-4.2635,3.5763,0;5.0104,4.8764,0;2.759,3.5752,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.759,6.1777,0;-2.759,3.5752,0;-8.0181,6.171,0;2.759,6.1777,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;5.7648,7.0404,0;3.5154,7.4767,0;4.266,7.9086,0;-6.0168,7.9157,0;-5.2655,7.4849,0;-1.25,5.3094,0;1.25,3.5774,0;5.7635,6.1744,0;

Duplicates CHEMBL100619_s0_p7;CHEMBL100722_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.sdf

Formula	C₂₉H₂₈N₅O₄S
MW	542.63
InChIKey	CHQNQZTUBMLBST-FMESILPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	6.5241
PSA	178.78
MR	151.223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.43952
PM7_Total_Energy_ev	-6222.282
PM7_Electronic_Energy_ev	-59334.16315
PM7_Dipole_Debye	27.3644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.896
PM7_LUMO_Energy_ev	-4.837
PM7_COSMO_Area_square_ang	512.81
PM7_COSMO_Volue_cubic_ang	638.75
PM7_Electron_Affinity_ev	4.837
PM7_Ionization_Energy_ev	10.896
PM7_Energy_Gap_ev	6.059
PM7_Global_Hardness_ev	3.0295
PM7_Global_Softness_ev	0.3300874731803928
PM7_Chemical_Potential_ev	-7.8665
PM7_Electronigativity_ev	7.8665
PM7_Back_Donation_Energy_ev	-0.757375
PM7_Electrophilicity_ev	10.213207171150355
OPENEYE_Name	[amino-[3-[[(1~{R})-1-benzyl-2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]carbamoyl]phenyl]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=C([C@H](NC(=O)c1cccc(c1)C(=[NH2])N)Cc1ccccc1)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C29H27N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17H2,(H3,30,31)(H,33,36)(H,34,35)(H2,32,37,38)/p+1/fC29H28N5O4S/h33-34H,30-32H2/q+1
InChI_3D	1S/C29H28N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17,30-31H2,(H,33,36)(H,34,35)(H2,32,37,38)/t25-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,6,12,13,10,11,7,16,8,9,14,15,28,17,22,18,20,21,23,19,29,24,25,26,27,30,31,32,33,34,35,36,37,38,39/E:(2,3)(7,8)(13,14)(15,16)(30,31)(37,38)/F:m/E:m/CRV:39.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;;;d6;s6;s3;d4;d8;s9;s5;;s8d9;d7s18;s10d17;d11s17;d12s13;s14d15;d16s19;s20;s21;;s22;s27s28;d25;s25;;s23s27;s26s29;d26;d27;;;s24s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s30;/rC:;-7.7605,4.0044,0;-.8675,.4975,0;.8675,.4975,0;-8.2655,4.8675,0;4.0129,4.0089,0;-6.7604,4.0044,0;-4.0129,5.7439,0;-4.0129,4.0089,0;4.5104,4.8764,0;3.0077,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0077,5.7439,0;-3.0077,4.0089,0;-7.7655,5.7395,0;3.0077,5.7439,0;-4.5104,4.8764,0;-6.2604,4.8764,0;4.0129,5.7439,0;2.5,4.8764,0;0,2.0104,0;-2.5,4.8764,0;-6.7604,5.7484,0;4.5142,6.6092,0;1.5,4.8764,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;5.5142,6.6078,0;4.0154,7.476,0;-5.7655,7.4834,0;-1.5,4.8764,0;1,4.0104,0;1,5.7425,0;-1.5,3.1444,0;-5.3955,6.1184,0;-7.1305,7.1133,0;-6.263,6.6159,0;0,-.5,0;-8.0092,3.5706,0;-1.3001,.2469,0;1.3001,.2469,0;-8.7655,4.8653,0;4.2635,3.5763,0;-6.5098,3.5718,0;-4.2635,6.1766,0;-4.2635,3.5763,0;5.0104,4.8764,0;2.759,3.5752,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.759,6.1777,0;-2.759,3.5752,0;-8.0181,6.171,0;2.759,6.1777,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;5.7648,7.0404,0;3.5154,7.4767,0;4.266,7.9086,0;-6.0168,7.9157,0;-5.2655,7.4849,0;-1.25,5.3094,0;1.25,3.5774,0;5.7635,6.1744,0;
Duplicates	CHEMBL100619_s0_p7;CHEMBL100722_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100619_s0_p7.sdf