CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101168 (1247)

Formula C₆H₆N₄

MW 134.14

InChIKey JCXKHYLLVKZPKE-UHFFFAOYNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.7263

PSA 56.73

MR 37.6704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.77119

PM7_Total_Energy_ev -1559.96504

PM7_Electronic_Energy_ev -7533.06265

PM7_Dipole_Debye 3.35684

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 159.1

PM7_COSMO_Volue_cubic_ang 153.73

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.145984672179563

OPENEYE_Name benzotriazol-1-amine

SMILES c1ccc2c(c1)nnn2N

Canonical_SMILES Nn1nnc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,8,9/rA:16nCCCCCCNNNNHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s9;s1;s2;s3;s4;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0029,2.2678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL101168

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	JCXKHYLLVKZPKE-UHFFFAOYNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.7263
PSA	56.73
MR	37.6704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.77119
PM7_Total_Energy_ev	-1559.96504
PM7_Electronic_Energy_ev	-7533.06265
PM7_Dipole_Debye	3.35684
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	159.1
PM7_COSMO_Volue_cubic_ang	153.73
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.145984672179563
OPENEYE_Name	benzotriazol-1-amine
SMILES	c1ccc2c(c1)nnn2N
Canonical_SMILES	Nn1nnc2c1cccc2
InChI	1/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
InChI_3D	1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,8,9/rA:16nCCCCCCNNNNHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s9;s1;s2;s3;s4;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0029,2.2678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL101168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101168.sdf