CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194617 (107790)

Formula C₆H₄N₂O

MW 120.11

InChIKey AWBOSXFRPFZLOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.2228

PSA 38.92

MR 31.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.52063

PM7_Total_Energy_ev -1455.00543

PM7_Electronic_Energy_ev -6245.75373

PM7_Dipole_Debye 3.63401

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 140.96

PM7_COSMO_Volue_cubic_ang 135.02

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 4.306960593654043

OPENEYE_Name 2,1,3-benzoxadiazole

SMILES c1ccc2c(c1)non2

Canonical_SMILES c1ccc2c(c1)non2

InChI 1/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

InChI_3D 1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:13nCCCCCCNNOHHHH/rB:s1;d1;d2;s3;s4s5;d5;d6;s7s8;s1;s2;s3;s4;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;

Duplicates ChEBI194617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.sdf

Formula	C₆H₄N₂O
MW	120.11
InChIKey	AWBOSXFRPFZLOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.2228
PSA	38.92
MR	31.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.52063
PM7_Total_Energy_ev	-1455.00543
PM7_Electronic_Energy_ev	-6245.75373
PM7_Dipole_Debye	3.63401
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	140.96
PM7_COSMO_Volue_cubic_ang	135.02
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	4.306960593654043
OPENEYE_Name	2,1,3-benzoxadiazole
SMILES	c1ccc2c(c1)non2
Canonical_SMILES	c1ccc2c(c1)non2
InChI	1/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChI_3D	1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:13nCCCCCCNNOHHHH/rB:s1;d1;d2;s3;s4s5;d5;d6;s7s8;s1;s2;s3;s4;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;
Duplicates	ChEBI194617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194617.sdf