CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190568 (104510)

Formula C₉H₆N₄S

MW 202.23

InChIKey NSYIVXUELSMVMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.8528

PSA 71.32

MR 54.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.50126

PM7_Total_Energy_ev -2105.26157

PM7_Electronic_Energy_ev -11588.94598

PM7_Dipole_Debye 7.99109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 211.68

PM7_COSMO_Volue_cubic_ang 219.07

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.760304452893414

OPENEYE_Name 7-(2-thienyl)-[1,2,4]triazolo[4,3-a]pyrimidine

SMILES c1cc(sc1)c2ccn3cnnc3n2

Canonical_SMILES c1csc(c1)c1ccn2c(n1)nnc2

InChI 1/C9H6N4S/c1-2-8(14-5-1)7-3-4-13-6-10-12-9(13)11-7/h1-6H

InChI_3D 1S/C9H6N4S/c1-2-8(14-5-1)7-3-4-13-6-10-12-9(13)11-7/h1-6H

AuxInfo 1/0/N:1,2,7,8,3,4,9,5,6,10,12,11,13,14/rA:20nCCCCCCCCCNNNNSHHHHHH/rB:s1;d1;;d2;;;d7;s5s7;d4;d6s10;s6d9;s4s6s8;s3s5;s1;s2;s3;s4;s7;s8;/rC:-1.9487,-2.7141,0;-.9696,-2.5031,0;-2.4488,-1.8482,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-1.784,-1.1006,0;-2.1513,-3.1712,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;

Duplicates ChEBI190568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.sdf

Formula	C₉H₆N₄S
MW	202.23
InChIKey	NSYIVXUELSMVMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.8528
PSA	71.32
MR	54.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.50126
PM7_Total_Energy_ev	-2105.26157
PM7_Electronic_Energy_ev	-11588.94598
PM7_Dipole_Debye	7.99109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	211.68
PM7_COSMO_Volue_cubic_ang	219.07
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.760304452893414
OPENEYE_Name	7-(2-thienyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILES	c1cc(sc1)c2ccn3cnnc3n2
Canonical_SMILES	c1csc(c1)c1ccn2c(n1)nnc2
InChI	1/C9H6N4S/c1-2-8(14-5-1)7-3-4-13-6-10-12-9(13)11-7/h1-6H
InChI_3D	1S/C9H6N4S/c1-2-8(14-5-1)7-3-4-13-6-10-12-9(13)11-7/h1-6H
AuxInfo	1/0/N:1,2,7,8,3,4,9,5,6,10,12,11,13,14/rA:20nCCCCCCCCCNNNNSHHHHHH/rB:s1;d1;;d2;;;d7;s5s7;d4;d6s10;s6d9;s4s6s8;s3s5;s1;s2;s3;s4;s7;s8;/rC:-1.9487,-2.7141,0;-.9696,-2.5031,0;-2.4488,-1.8482,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;-1.784,-1.1006,0;-2.1513,-3.1712,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;
Duplicates	ChEBI190568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190568.sdf