CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38967 (12576)

Formula C₈H₇N₃

MW 145.16

InChIKey CGRLXLHYYDSTKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.2673

PSA 30.71

MR 41.359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.0162

PM7_Total_Energy_ev -1633.97299

PM7_Electronic_Energy_ev -8249.44092

PM7_Dipole_Debye 3.8462

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 175.4

PM7_COSMO_Volue_cubic_ang 173.22

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 3.1406626667426747

OPENEYE_Name 1-phenyl-1,2,4-triazole

SMILES c1ccc(cc1)n2cncn2

Canonical_SMILES c1ccc(cc1)n1cncn1

InChI 1/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H

InChI_3D 1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;s7s8s10;s1;s2;s3;s4;s5;s6;s7;/rC:-.5053,4.553,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.5061,5.053,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;.2934,-.4049,0;-1.7836,1.1061,0;

Duplicates ChEBI38967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.sdf

Formula	C₈H₇N₃
MW	145.16
InChIKey	CGRLXLHYYDSTKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.2673
PSA	30.71
MR	41.359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.0162
PM7_Total_Energy_ev	-1633.97299
PM7_Electronic_Energy_ev	-8249.44092
PM7_Dipole_Debye	3.8462
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	175.4
PM7_COSMO_Volue_cubic_ang	173.22
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	3.1406626667426747
OPENEYE_Name	1-phenyl-1,2,4-triazole
SMILES	c1ccc(cc1)n2cncn2
Canonical_SMILES	c1ccc(cc1)n1cncn1
InChI	1/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H
InChI_3D	1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)/rA:18nCCCCCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;s7s8s10;s1;s2;s3;s4;s5;s6;s7;/rC:-.5053,4.553,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.5061,5.053,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;.2934,-.4049,0;-1.7836,1.1061,0;
Duplicates	ChEBI38967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38967.sdf