CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190931 (2533196)

Formula C₁₇H₁₂N₄O₂S

MW 336.37

InChIKey JVXYSLOVQHIULD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.1867

PSA 117.06

MR 92.6492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.91162

PM7_Total_Energy_ev -3759.99299

PM7_Electronic_Energy_ev -27721.16924

PM7_Dipole_Debye 8.41338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 321.25

PM7_COSMO_Volue_cubic_ang 375.07

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.4808447756195577

OPENEYE_Name 1-(3-hydroxyphenyl)-2-(5~{H}-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

SMILES c1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)C(=O)CSc1nnc2c(n1)[nH]c1c2cccc1

InChI 1/C17H12N4O2S/c22-11-5-3-4-10(8-11)14(23)9-24-17-19-16-15(20-21-17)12-6-1-2-7-13(12)18-16/h1-8,22H,9H2,(H,18,19,21)/f/h18H

InChI_3D 1S/C17H12N4O2S/c22-11-5-3-4-10(8-11)14(23)9-24-17-19-16-15(20-21-17)12-6-1-2-7-13(12)18-16/h1-8,22H,9H2,(H,18,19,21)

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,17,10,13,9,12,16,11,14,15,21,19,18,20,23,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;;s10;s16;s11;s14d15;s15d18;s12s14;d16;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s21;s23;/rC:-.3205,-.9605,0;;-9.897,-1.5528,0;-1.3124,-1.1604,0;-8.9192,-1.7625,0;-.6715,.7607,0;-10.2032,-.5954,0;-8.5506,-.067,0;-1.9803,-.4068,0;-8.2445,-1.0244,0;-2.9803,-.4033,0;-1.6599,.5538,0;-9.5315,.1524,0;-3.2868,.5554,0;-4.9434,.0258,0;-7.2676,-1.2383,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-6.9644,-2.1913,0;-9.8361,1.1049,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-10.2328,-1.9233,0;-1.4713,-1.6345,0;-8.767,-2.2387,0;-.5139,1.2352,0;-10.6921,-.4906,0;-8.2132,.302,0;-6.9634,-.1625,0;-6.2244,-.8361,0;-2.4775,1.6478,0;-10.3246,1.2112,0;

Duplicates CHEMBL5190931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.sdf

Formula	C₁₇H₁₂N₄O₂S
MW	336.37
InChIKey	JVXYSLOVQHIULD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.1867
PSA	117.06
MR	92.6492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.91162
PM7_Total_Energy_ev	-3759.99299
PM7_Electronic_Energy_ev	-27721.16924
PM7_Dipole_Debye	8.41338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	321.25
PM7_COSMO_Volue_cubic_ang	375.07
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.4808447756195577
OPENEYE_Name	1-(3-hydroxyphenyl)-2-(5~{H}-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILES	c1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)C(=O)CSc1nnc2c(n1)[nH]c1c2cccc1
InChI	1/C17H12N4O2S/c22-11-5-3-4-10(8-11)14(23)9-24-17-19-16-15(20-21-17)12-6-1-2-7-13(12)18-16/h1-8,22H,9H2,(H,18,19,21)/f/h18H
InChI_3D	1S/C17H12N4O2S/c22-11-5-3-4-10(8-11)14(23)9-24-17-19-16-15(20-21-17)12-6-1-2-7-13(12)18-16/h1-8,22H,9H2,(H,18,19,21)
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,17,10,13,9,12,16,11,14,15,21,19,18,20,23,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;;s10;s16;s11;s14d15;s15d18;s12s14;d16;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s21;s23;/rC:-.3205,-.9605,0;;-9.897,-1.5528,0;-1.3124,-1.1604,0;-8.9192,-1.7625,0;-.6715,.7607,0;-10.2032,-.5954,0;-8.5506,-.067,0;-1.9803,-.4068,0;-8.2445,-1.0244,0;-2.9803,-.4033,0;-1.6599,.5538,0;-9.5315,.1524,0;-3.2868,.5554,0;-4.9434,.0258,0;-7.2676,-1.2383,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-6.9644,-2.1913,0;-9.8361,1.1049,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-10.2328,-1.9233,0;-1.4713,-1.6345,0;-8.767,-2.2387,0;-.5139,1.2352,0;-10.6921,-.4906,0;-8.2132,.302,0;-6.9634,-.1625,0;-6.2244,-.8361,0;-2.4775,1.6478,0;-10.3246,1.2112,0;
Duplicates	CHEMBL5190931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190931.sdf