CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194805_t1 (2537442)

Formula C₁₆H₁₃N₇S

MW 335.39

InChIKey GCWXZKUVFMWITI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.6783

PSA 105.99

MR 92.671

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.72057

PM7_Total_Energy_ev -3616.63171

PM7_Electronic_Energy_ev -26194.08142

PM7_Dipole_Debye 6.96756

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 349.22

PM7_COSMO_Volue_cubic_ang 373.46

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 4.092468873970095

OPENEYE_Name (~{E})-(2-methylsulfanyl-[1,2,4]triazolo[1,5-a]quinazolin-5-yl)-(3-pyridylmethyl)diazene

SMILES c1ccc2c(c1)c(nc3n2nc(n3)SC)N=NCc4cccnc4

Canonical_SMILES CSc1nn2c(n1)nc(c1c2cccc1)/N=N/Cc1cccnc1

InChI 1/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-9H,10H2,1H3

InChI_3D 1S/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-9H,10H2,1H3/b21-18+

AuxInfo 1/0/N:16,1,2,3,5,4,6,7,8,15,10,9,11,14,13,12,17,21,20,18,23,19,22,24/rA:37nCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;;;s9;s10;;d7s8;s12d13;d12;s13d14;s15;s11s13s19;s14w21;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:;0,1.0056,0;4.3389,-5.5004,0;.8679,-.4978,0;4.3347,-4.5004,0;.8679,1.5134,0;3.4691,-6.0042,0;2.5996,-4.5028,0;1.7371,0,0;3.4694,-3.999,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;3.4695,-2.999,0;3.8225,4.3319,0;2.595,-5.5079,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;3.4696,-1.999,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;4.7726,-5.7492,0;.8677,-.9978,0;4.7674,-4.2498,0;.8679,2.0134,0;3.4712,-6.5042,0;2.1669,-4.2521,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;

Duplicates CHEMBL5194805_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.sdf

Formula	C₁₆H₁₃N₇S
MW	335.39
InChIKey	GCWXZKUVFMWITI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.6783
PSA	105.99
MR	92.671
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.72057
PM7_Total_Energy_ev	-3616.63171
PM7_Electronic_Energy_ev	-26194.08142
PM7_Dipole_Debye	6.96756
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	349.22
PM7_COSMO_Volue_cubic_ang	373.46
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	4.092468873970095
OPENEYE_Name	(~{E})-(2-methylsulfanyl-[1,2,4]triazolo[1,5-a]quinazolin-5-yl)-(3-pyridylmethyl)diazene
SMILES	c1ccc2c(c1)c(nc3n2nc(n3)SC)N=NCc4cccnc4
Canonical_SMILES	CSc1nn2c(n1)nc(c1c2cccc1)/N=N/Cc1cccnc1
InChI	1/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-9H,10H2,1H3
InChI_3D	1S/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-9H,10H2,1H3/b21-18+
AuxInfo	1/0/N:16,1,2,3,5,4,6,7,8,15,10,9,11,14,13,12,17,21,20,18,23,19,22,24/rA:37nCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;;;s9;s10;;d7s8;s12d13;d12;s13d14;s15;s11s13s19;s14w21;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:;0,1.0056,0;4.3389,-5.5004,0;.8679,-.4978,0;4.3347,-4.5004,0;.8679,1.5134,0;3.4691,-6.0042,0;2.5996,-4.5028,0;1.7371,0,0;3.4694,-3.999,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;3.4695,-2.999,0;3.8225,4.3319,0;2.595,-5.5079,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;3.4696,-1.999,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;4.7726,-5.7492,0;.8677,-.9978,0;4.7674,-4.2498,0;.8679,2.0134,0;3.4712,-6.5042,0;2.1669,-4.2521,0;2.9695,-2.9989,0;3.9695,-2.9991,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;
Duplicates	CHEMBL5194805_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t1.sdf