CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192264 (2534635)

Formula C₁₆H₁₅N₃O₃S

MW 329.37

InChIKey OTHVSISLGLDTRL-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.6674

PSA 101.21

MR 91.1674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.68437

PM7_Total_Energy_ev -3788.03507

PM7_Electronic_Energy_ev -27018.48997

PM7_Dipole_Debye 8.0185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 326.57

PM7_COSMO_Volue_cubic_ang 369.11

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.561470937578974

OPENEYE_Name 4-[(~{Z})-(1-ethyl-2-oxo-indolin-3-ylidene)amino]benzenesulfonamide

SMILES c1ccc2c(c1)C(=Nc3ccc(cc3)S(=O)(=O)N)C(=O)N2CC

Canonical_SMILES CCN1C(=O)/C(=Nc2ccc(cc2)S(=O)(=O)N)/c2c1cccc2

InChI 1/C16H15N3O3S/c1-2-19-14-6-4-3-5-13(14)15(16(19)20)18-11-7-9-12(10-8-11)23(17,21)22/h3-10H,2H2,1H3,(H2,17,21,22)/f/h17H2

InChI_3D 1S/C16H15N3O3S/c1-2-19-14-6-4-3-5-13(14)15(16(19)20)18-11-7-9-12(10-8-11)23(17,21)22/h3-10H,2H2,1H3,(H2,17,21,22)/b18-15-

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,8,10,12,9,11,13,14,19,17,18,20,21,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;;s15;s10w13;s11s14s16;;d14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;8.6372,-2.4615,0;4.2858,.5024,0;7.8671,-1.2754,0;7.4511,-3.2317,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;8.9718,-2.0899,0;8.7917,-2.937,0;

Duplicates CHEMBL5192264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.sdf

Formula	C₁₆H₁₅N₃O₃S
MW	329.37
InChIKey	OTHVSISLGLDTRL-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.6674
PSA	101.21
MR	91.1674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.68437
PM7_Total_Energy_ev	-3788.03507
PM7_Electronic_Energy_ev	-27018.48997
PM7_Dipole_Debye	8.0185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	326.57
PM7_COSMO_Volue_cubic_ang	369.11
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.561470937578974
OPENEYE_Name	4-[(~{Z})-(1-ethyl-2-oxo-indolin-3-ylidene)amino]benzenesulfonamide
SMILES	c1ccc2c(c1)C(=Nc3ccc(cc3)S(=O)(=O)N)C(=O)N2CC
Canonical_SMILES	CCN1C(=O)/C(=Nc2ccc(cc2)S(=O)(=O)N)/c2c1cccc2
InChI	1/C16H15N3O3S/c1-2-19-14-6-4-3-5-13(14)15(16(19)20)18-11-7-9-12(10-8-11)23(17,21)22/h3-10H,2H2,1H3,(H2,17,21,22)/f/h17H2
InChI_3D	1S/C16H15N3O3S/c1-2-19-14-6-4-3-5-13(14)15(16(19)20)18-11-7-9-12(10-8-11)23(17,21)22/h3-10H,2H2,1H3,(H2,17,21,22)/b18-15-
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,8,10,12,9,11,13,14,19,17,18,20,21,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s13;;s15;s10w13;s11s14s16;;d14;;;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;5.3815,-.8824,0;5.0207,-2.5795,0;.868,1.5138,0;6.3648,-1.0915,0;6.004,-2.7885,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;6.681,-2.0456,0;2.6938,-.3125,0;3.2858,.5023,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;8.6372,-2.4615,0;4.2858,.5024,0;7.8671,-1.2754,0;7.4511,-3.2317,0;7.6591,-2.2535,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.2264,-.4071,0;4.6856,-2.9506,0;.868,2.0138,0;6.6982,-.7189,0;6.157,-3.2645,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;8.9718,-2.0899,0;8.7917,-2.937,0;
Duplicates	CHEMBL5192264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192264.sdf