CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189088_t0 (2531121)

Formula C₆H₆N₄

MW 134.14

InChIKey XSFHICWNEBCMNN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.1213

PSA 67.59

MR 38.2931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.92369

PM7_Total_Energy_ev -1561.1753

PM7_Electronic_Energy_ev -7467.16539

PM7_Dipole_Debye 6.49692

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 157.91

PM7_COSMO_Volue_cubic_ang 152.81

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.7627789421157685

OPENEYE_Name 3~{H}-benzotriazol-5-amine

SMILES c1cc(cc2c1nn[nH]2)N

Canonical_SMILES Nc1ccc2c(c1)[nH]nn2

InChI 1/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)/f/h9H

InChI_3D 1S/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,10,7,9,8/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s5s8;s6;s1;s2;s3;s9;s10;s10;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;-1.2998,1.252,0;-.8689,2.0033,0;

Duplicates CHEMBL5189088_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	XSFHICWNEBCMNN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.1213
PSA	67.59
MR	38.2931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.92369
PM7_Total_Energy_ev	-1561.1753
PM7_Electronic_Energy_ev	-7467.16539
PM7_Dipole_Debye	6.49692
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	157.91
PM7_COSMO_Volue_cubic_ang	152.81
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.7627789421157685
OPENEYE_Name	3~{H}-benzotriazol-5-amine
SMILES	c1cc(cc2c1nn[nH]2)N
Canonical_SMILES	Nc1ccc2c(c1)[nH]nn2
InChI	1/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)/f/h9H
InChI_3D	1S/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,10,7,9,8/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s5s8;s6;s1;s2;s3;s9;s10;s10;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;-1.2998,1.252,0;-.8689,2.0033,0;
Duplicates	CHEMBL5189088_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t0.sdf