CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185068_t0 (2526826)

Formula C₁₄H₁₂N₆OS₂

MW 344.41

InChIKey IRQMTGCMUYMYHT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 2.8115

PSA 146.62

MR 90.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.89984

PM7_Total_Energy_ev -3644.25477

PM7_Electronic_Energy_ev -26957.63187

PM7_Dipole_Debye 4.20952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 331.02

PM7_COSMO_Volue_cubic_ang 376.09

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.527511563876652

OPENEYE_Name 5-[(3-ethylsulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl)methyl]-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)nc(nn3)SCC

Canonical_SMILES CCSc1nnc2c(n1)n(Cc1nnc(o1)S)c1c2cccc1

InChI 1/C14H12N6OS2/c1-2-23-13-15-12-11(17-18-13)8-5-3-4-6-9(8)20(12)7-10-16-19-14(22)21-10/h3-6H,2,7H2,1H3,(H,19,22)/f/h22H

InChI_3D 1S/C14H12N6OS2/c1-2-23-13-15-12-11(17-18-13)8-5-3-4-6-9(8)20(12)7-10-16-19-14(22)21-10/h3-6H,2,7H2,1H3,(H,19,22)

AuxInfo 1/1/N:12,14,1,2,3,4,13,5,7,9,6,8,10,11,16,17,15,18,19,20,21,22,23/F:m/rA:35nCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;;;s9;s12;s6;s8d10;d9;s10d15;d11s17;s7s8s13;s9s11;s11;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s22;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-2.4796,3.1478,0;-4.9434,.0258,0;-1.9833,4.6897,0;-7.2676,-1.2383,0;-2.4782,2.1478,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-3.2901,3.7362,0;-4.6369,-.9329,0;-2.9832,4.6895,0;-2.4768,1.1478,0;-1.6682,3.7402,0;-1.3981,5.5006,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-7.6371,-.9015,0;-6.8981,-1.5752,0;-7.6045,-1.6078,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-6.2244,-.8361,0;-6.9634,-.1625,0;-1.6029,5.9567,0;

Duplicates CHEMBL5185068_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.sdf

Formula	C₁₄H₁₂N₆OS₂
MW	344.41
InChIKey	IRQMTGCMUYMYHT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	2.8115
PSA	146.62
MR	90.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.89984
PM7_Total_Energy_ev	-3644.25477
PM7_Electronic_Energy_ev	-26957.63187
PM7_Dipole_Debye	4.20952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	331.02
PM7_COSMO_Volue_cubic_ang	376.09
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.527511563876652
OPENEYE_Name	5-[(3-ethylsulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl)methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)nc(nn3)SCC
Canonical_SMILES	CCSc1nnc2c(n1)n(Cc1nnc(o1)S)c1c2cccc1
InChI	1/C14H12N6OS2/c1-2-23-13-15-12-11(17-18-13)8-5-3-4-6-9(8)20(12)7-10-16-19-14(22)21-10/h3-6H,2,7H2,1H3,(H,19,22)/f/h22H
InChI_3D	1S/C14H12N6OS2/c1-2-23-13-15-12-11(17-18-13)8-5-3-4-6-9(8)20(12)7-10-16-19-14(22)21-10/h3-6H,2,7H2,1H3,(H,19,22)
AuxInfo	1/1/N:12,14,1,2,3,4,13,5,7,9,6,8,10,11,16,17,15,18,19,20,21,22,23/F:m/rA:35nCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;;;s9;s12;s6;s8d10;d9;s10d15;d11s17;s7s8s13;s9s11;s11;s10s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s22;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-2.4796,3.1478,0;-4.9434,.0258,0;-1.9833,4.6897,0;-7.2676,-1.2383,0;-2.4782,2.1478,0;-6.5939,-.4993,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-3.2901,3.7362,0;-4.6369,-.9329,0;-2.9832,4.6895,0;-2.4768,1.1478,0;-1.6682,3.7402,0;-1.3981,5.5006,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-7.6371,-.9015,0;-6.8981,-1.5752,0;-7.6045,-1.6078,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-6.2244,-.8361,0;-6.9634,-.1625,0;-1.6029,5.9567,0;
Duplicates	CHEMBL5185068_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185068_t0.sdf