CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189088_t1 (2531122)

Formula C₆H₆N₄

MW 134.14

InChIKey XSFHICWNEBCMNN-KZFATGLANA-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 91.61599

PM7_Total_Energy_ev -1560.84116

PM7_Electronic_Energy_ev -7450.24503

PM7_Dipole_Debye 2.57548

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 157.66

PM7_COSMO_Volue_cubic_ang 152.42

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 2.8787493335998935

OPENEYE_Name 2~{H}-benzotriazol-5-amine

SMILES c1cc(cc2c1n[nH]n2)N

Canonical_SMILES Nc1ccc2c(c1)n[nH]n2

InChI 1/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)/f/h10H

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;s3s4;s2d3;d4;s7;d5s8;s6;s1;s2;s3;s8;s10;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5189088_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	XSFHICWNEBCMNN-KZFATGLANA-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	91.61599
PM7_Total_Energy_ev	-1560.84116
PM7_Electronic_Energy_ev	-7450.24503
PM7_Dipole_Debye	2.57548
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	157.66
PM7_COSMO_Volue_cubic_ang	152.42
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	2.8787493335998935
OPENEYE_Name	2~{H}-benzotriazol-5-amine
SMILES	c1cc(cc2c1n[nH]n2)N
Canonical_SMILES	Nc1ccc2c(c1)n[nH]n2
InChI	1/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)/f/h10H
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;s3s4;s2d3;d4;s7;d5s8;s6;s1;s2;s3;s8;s10;s10;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5189088_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189088_t1.sdf