CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199342_t0 (2542300)

Formula C₁₅H₁₃N₃O₄S

MW 331.35

InChIKey ILVCPQPMRPHZSG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 4.2937

PSA 110

MR 85.9765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.29863

PM7_Total_Energy_ev -3930.70203

PM7_Electronic_Energy_ev -28592.82543

PM7_Dipole_Debye 5.72062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 301.73

PM7_COSMO_Volue_cubic_ang 355.05

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -5.609

PM7_Electronigativity_ev 5.609

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 4.108237268216245

OPENEYE_Name 2-methyl-1-(2-methyl-5-nitro-phenyl)sulfonyl-benzimidazole

SMILES c1ccc2c(c1)nc(n2S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-])C

Canonical_SMILES O[N](=O)c1ccc(c(c1)S(=O)(=O)n1c(C)nc2c1cccc2)C

InChI 1/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3

InChI_3D 1S/C15H14N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H,19,20)

AuxInfo 1/0/N:14,15,1,2,4,5,3,6,7,8,13,11,9,10,12,16,17,18,19,20,21,22,23/E:(19,20)(21,22)/CRV:18.5,23.6/rA:36nCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s13;s9d13;s10s13;s11;s18;d18;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;3.1862,5.6391,0;.868,-.4979,0;.868,1.5137,0;4.165,5.8442,0;4.5256,4.1469,0;2.8756,4.6831,0;1.736,-.0013,0;1.736,1.0058,0;4.8363,5.1029,0;3.5437,3.9322,0;3.2858,.5022,0;1.8968,4.4781,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8141,5.3122,0;6.4843,4.57,0;6.1218,6.2637,0;2.0518,2.5769,0;3.9539,1.9588,0;3.0029,2.2678,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8522,6.0112,0;.8677,-.9979,0;.868,2.0137,0;4.3195,6.3197,0;4.8613,3.7763,0;1.7943,4.9675,0;1.9993,3.9888,0;1.4074,4.3756,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;

Duplicates CHEMBL5199342_t0;CHEMBL5199342_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.sdf

Formula	C₁₅H₁₃N₃O₄S
MW	331.35
InChIKey	ILVCPQPMRPHZSG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	4.2937
PSA	110
MR	85.9765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.29863
PM7_Total_Energy_ev	-3930.70203
PM7_Electronic_Energy_ev	-28592.82543
PM7_Dipole_Debye	5.72062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	301.73
PM7_COSMO_Volue_cubic_ang	355.05
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-5.609
PM7_Electronigativity_ev	5.609
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	4.108237268216245
OPENEYE_Name	2-methyl-1-(2-methyl-5-nitro-phenyl)sulfonyl-benzimidazole
SMILES	c1ccc2c(c1)nc(n2S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-])C
Canonical_SMILES	O[N](=O)c1ccc(c(c1)S(=O)(=O)n1c(C)nc2c1cccc2)C
InChI	1/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3
InChI_3D	1S/C15H14N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H,19,20)
AuxInfo	1/0/N:14,15,1,2,4,5,3,6,7,8,13,11,9,10,12,16,17,18,19,20,21,22,23/E:(19,20)(21,22)/CRV:18.5,23.6/rA:36nCCCCCCCCCCCCCCCNNN+O-OOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s13;s9d13;s10s13;s11;s18;d18;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;/rC:;0,1.0058,0;3.1862,5.6391,0;.868,-.4979,0;.868,1.5137,0;4.165,5.8442,0;4.5256,4.1469,0;2.8756,4.6831,0;1.736,-.0013,0;1.736,1.0058,0;4.8363,5.1029,0;3.5437,3.9322,0;3.2858,.5022,0;1.8968,4.4781,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.8141,5.3122,0;6.4843,4.57,0;6.1218,6.2637,0;2.0518,2.5769,0;3.9539,1.9588,0;3.0029,2.2678,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8522,6.0112,0;.8677,-.9979,0;.868,2.0137,0;4.3195,6.3197,0;4.8613,3.7763,0;1.7943,4.9675,0;1.9993,3.9888,0;1.4074,4.3756,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;
Duplicates	CHEMBL5199342_t0;CHEMBL5199342_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199342_t0.sdf