CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194582 (107753)

Formula C₈H₇NO₂

MW 149.15

InChIKey ZIJZDNKZJZUROE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.5204

PSA 52.32

MR 40.1709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.37317

PM7_Total_Energy_ev -1853.50174

PM7_Electronic_Energy_ev -8997.44754

PM7_Dipole_Debye 5.86121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 170.66

PM7_COSMO_Volue_cubic_ang 167.85

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.8065153465346535

OPENEYE_Name 6-amino-3~{H}-isobenzofuran-1-one

SMILES c1cc(cc2c1COC2=O)N

Canonical_SMILES Nc1ccc2c(c1)C(=O)OC2

InChI 1/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2

InChI_3D 1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2

AuxInfo 1/0/N:1,2,3,8,5,6,4,7,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s6;d7;s7s8;s1;s2;s3;s8;s8;s9;s9;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates ChEBI194582

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	ZIJZDNKZJZUROE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.5204
PSA	52.32
MR	40.1709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.37317
PM7_Total_Energy_ev	-1853.50174
PM7_Electronic_Energy_ev	-8997.44754
PM7_Dipole_Debye	5.86121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	170.66
PM7_COSMO_Volue_cubic_ang	167.85
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.8065153465346535
OPENEYE_Name	6-amino-3~{H}-isobenzofuran-1-one
SMILES	c1cc(cc2c1COC2=O)N
Canonical_SMILES	Nc1ccc2c(c1)C(=O)OC2
InChI	1/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
InChI_3D	1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
AuxInfo	1/0/N:1,2,3,8,5,6,4,7,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;s6;d7;s7s8;s1;s2;s3;s8;s8;s9;s9;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	ChEBI194582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194582.sdf