CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190028 (2532195)

Formula C₂₉H₂₆N₆O₃S

MW 538.62

InChIKey BGLPPRDDOZREKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 5.5186

PSA 118.46

MR 147.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.00937

PM7_Total_Energy_ev -6089.93822

PM7_Electronic_Energy_ev -62739.67354

PM7_Dipole_Debye 10.79576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 455.31

PM7_COSMO_Volue_cubic_ang 639.71

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 3.5140797741019627

OPENEYE_Name ~{N}-benzyl-4-(phenylsulfamoyl)-~{N}-[[1-(4-pyridylmethyl)triazol-4-yl]methyl]benzamide

SMILES c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3)Cc4cn(nn4)Cc5ccncc5

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)Nc1ccccc1)N(Cc1nnn(c1)Cc1ccncc1)Cc1ccccc1

InChI 1/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2

InChI_3D 1S/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,28,27,29,19,21,22,20,23,25,24,26,30,31,34,32,35,33,36,37,38,39/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;;d15;s16;;s7d8;d9s10;s15d16;d11s12;s13d14;d19;s20;s22;s21;s25;s17d18;s25;d31;s19s27s32;s23;s26s28s29;d26;;;s24s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s34;/rC:-6.4162,-4.6455,0;-8.417,-10.3182,0;-5.8285,-3.8364,0;-6.0147,-5.5614,0;-7.8292,-9.5091,0;-8.0155,-11.234,0;-1.905,-8.3976,0;-3.3058,-7.3738,0;-4.8291,-3.9443,0;-5.0153,-5.6693,0;-6.8298,-9.617,0;-7.0161,-11.342,0;-2.4982,-9.2092,0;-3.8989,-8.1854,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8082,-2.5896,0;-2.3118,-7.4841,0;-4.4174,-4.8613,0;;-6.4182,-10.534,0;-3.4981,-9.1072,0;-.5032,-3.5418,0;-1.2792,-6.0712,0;0,-1,0;-2.6775,-5.0492,0;-1.0932,-4.3492,0;0,2.0104,0;.4983,-3.5434,0;.8116,-2.592,0;0,-2,0;-4.6783,-10.7218,0;-1.6833,-5.1565,0;-.285,-6.1786,0;-3.2809,-10.5046,0;-4.8955,-9.3244,0;-4.0882,-9.9145,0;-6.9133,-4.5918,0;-8.9141,-10.2645,0;-6.0312,-3.3793,0;-6.3103,-5.9646,0;-8.0319,-9.052,0;-8.3111,-11.6373,0;-1.4078,-8.4506,0;-3.5072,-6.9162,0;-4.5352,-3.5398,0;-4.8146,-6.1272,0;-6.536,-9.2124,0;-6.8153,-11.7999,0;-2.2947,-9.6659,0;-4.3959,-8.1302,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2836,-2.4345,0;.5,-1,0;-.5,-1,0;-2.6239,-4.5521,0;-2.7312,-5.5463,0;-.6896,-4.6442,0;-1.4969,-4.0541,0;-4.4762,-11.1792,0;

Duplicates CHEMBL5190028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.sdf

Formula	C₂₉H₂₆N₆O₃S
MW	538.62
InChIKey	BGLPPRDDOZREKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	5.5186
PSA	118.46
MR	147.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.00937
PM7_Total_Energy_ev	-6089.93822
PM7_Electronic_Energy_ev	-62739.67354
PM7_Dipole_Debye	10.79576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	455.31
PM7_COSMO_Volue_cubic_ang	639.71
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	3.5140797741019627
OPENEYE_Name	~{N}-benzyl-4-(phenylsulfamoyl)-~{N}-[[1-(4-pyridylmethyl)triazol-4-yl]methyl]benzamide
SMILES	c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3)Cc4cn(nn4)Cc5ccncc5
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)Nc1ccccc1)N(Cc1nnn(c1)Cc1ccncc1)Cc1ccccc1
InChI	1/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2
InChI_3D	1S/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,16,17,18,28,27,29,19,21,22,20,23,25,24,26,30,31,34,32,35,33,36,37,38,39/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;;d15;s16;;s7d8;d9s10;s15d16;d11s12;s13d14;d19;s20;s22;s21;s25;s17d18;s25;d31;s19s27s32;s23;s26s28s29;d26;;;s24s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s34;/rC:-6.4162,-4.6455,0;-8.417,-10.3182,0;-5.8285,-3.8364,0;-6.0147,-5.5614,0;-7.8292,-9.5091,0;-8.0155,-11.234,0;-1.905,-8.3976,0;-3.3058,-7.3738,0;-4.8291,-3.9443,0;-5.0153,-5.6693,0;-6.8298,-9.617,0;-7.0161,-11.342,0;-2.4982,-9.2092,0;-3.8989,-8.1854,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8082,-2.5896,0;-2.3118,-7.4841,0;-4.4174,-4.8613,0;;-6.4182,-10.534,0;-3.4981,-9.1072,0;-.5032,-3.5418,0;-1.2792,-6.0712,0;0,-1,0;-2.6775,-5.0492,0;-1.0932,-4.3492,0;0,2.0104,0;.4983,-3.5434,0;.8116,-2.592,0;0,-2,0;-4.6783,-10.7218,0;-1.6833,-5.1565,0;-.285,-6.1786,0;-3.2809,-10.5046,0;-4.8955,-9.3244,0;-4.0882,-9.9145,0;-6.9133,-4.5918,0;-8.9141,-10.2645,0;-6.0312,-3.3793,0;-6.3103,-5.9646,0;-8.0319,-9.052,0;-8.3111,-11.6373,0;-1.4078,-8.4506,0;-3.5072,-6.9162,0;-4.5352,-3.5398,0;-4.8146,-6.1272,0;-6.536,-9.2124,0;-6.8153,-11.7999,0;-2.2947,-9.6659,0;-4.3959,-8.1302,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2836,-2.4345,0;.5,-1,0;-.5,-1,0;-2.6239,-4.5521,0;-2.7312,-5.5463,0;-.6896,-4.6442,0;-1.4969,-4.0541,0;-4.4762,-11.1792,0;
Duplicates	CHEMBL5190028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190028.sdf