CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193580 (106897)

Formula C₇H₆ClN₃

MW 167.6

InChIKey UJEYPGIFRHXEJE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.9197

PSA 41.57

MR 43.8647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.64144

PM7_Total_Energy_ev -1764.52598

PM7_Electronic_Energy_ev -8700.60829

PM7_Dipole_Debye 1.47109

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 179.29

PM7_COSMO_Volue_cubic_ang 180.57

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -5.379

PM7_Electronigativity_ev 5.379

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.5817827432532807

OPENEYE_Name 5-chloro-6-methyl-2~{H}-benzotriazole

SMILES c1c(c(cc2c1n[nH]n2)Cl)C

Canonical_SMILES Clc1cc2n[nH]nc2cc1C

InChI 1/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)/f/h11H

InChI_3D 1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)

AuxInfo 1/1/N:7,1,2,3,6,4,5,11,8,9,10/F:m/rA:17nCCCCCCCNNNClHHHHHH/rB:;d1;s1;s2s4;d2s3;s3;d4;d5;s8s9;s6;s1;s2;s7;s7;s7;s10;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;3.7858,-.5036,0;

Duplicates ChEBI193580

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.sdf

Formula	C₇H₆ClN₃
MW	167.6
InChIKey	UJEYPGIFRHXEJE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.9197
PSA	41.57
MR	43.8647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.64144
PM7_Total_Energy_ev	-1764.52598
PM7_Electronic_Energy_ev	-8700.60829
PM7_Dipole_Debye	1.47109
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	179.29
PM7_COSMO_Volue_cubic_ang	180.57
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-5.379
PM7_Electronigativity_ev	5.379
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.5817827432532807
OPENEYE_Name	5-chloro-6-methyl-2~{H}-benzotriazole
SMILES	c1c(c(cc2c1n[nH]n2)Cl)C
Canonical_SMILES	Clc1cc2n[nH]nc2cc1C
InChI	1/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)/f/h11H
InChI_3D	1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11)
AuxInfo	1/1/N:7,1,2,3,6,4,5,11,8,9,10/F:m/rA:17nCCCCCCCNNNClHHHHHH/rB:;d1;s1;s2s4;d2s3;s3;d4;d5;s8s9;s6;s1;s2;s7;s7;s7;s10;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;3.7858,-.5036,0;
Duplicates	ChEBI193580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193580.sdf