CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38586 (12397)

Formula C₇H₅N₃

MW 131.14

InChIKey OWQPOVKKUWUEKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.0248

PSA 38.67

MR 37.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.12561

PM7_Total_Energy_ev -1483.80166

PM7_Electronic_Energy_ev -7031.85655

PM7_Dipole_Debye 6.52524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 153.9

PM7_COSMO_Volue_cubic_ang 150.46

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -6.0065

PM7_Electronigativity_ev 6.0065

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 4.405671296861644

OPENEYE_Name 1,2,3-benzotriazine

SMILES c1ccc2c(c1)cnnn2

Canonical_SMILES c1ccc2c(c1)nnnc2

InChI 1/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H

InChI_3D 1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNNNHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7;s8d9;s1;s2;s3;s4;s5;/rC:;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-2.6056,.5056,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;-3.4735,-1.0079,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-.8698,-2.0068,0;-2.6056,1.0056,0;

Duplicates ChEBI38586

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.sdf

Formula	C₇H₅N₃
MW	131.14
InChIKey	OWQPOVKKUWUEKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.0248
PSA	38.67
MR	37.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.12561
PM7_Total_Energy_ev	-1483.80166
PM7_Electronic_Energy_ev	-7031.85655
PM7_Dipole_Debye	6.52524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	153.9
PM7_COSMO_Volue_cubic_ang	150.46
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-6.0065
PM7_Electronigativity_ev	6.0065
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	4.405671296861644
OPENEYE_Name	1,2,3-benzotriazine
SMILES	c1ccc2c(c1)cnnn2
Canonical_SMILES	c1ccc2c(c1)nnnc2
InChI	1/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
InChI_3D	1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:15nCCCCCCCNNNHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7;s8d9;s1;s2;s3;s4;s5;/rC:;.0013,-1.0057,0;-.8723,.5045,0;-.8697,-1.5068,0;-2.6056,.5056,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;-3.4735,-1.0079,0;.4329,.2501,0;.4343,-1.2558,0;-.8736,1.0045,0;-.8698,-2.0068,0;-2.6056,1.0056,0;
Duplicates	ChEBI38586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38586.sdf