CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38817 (12494)

Formula C₈H₅NO₂

MW 147.13

InChIKey XKJCHHZQLQNZHY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.899

PSA 46.17

MR 41.8197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.83282

PM7_Total_Energy_ev -1826.48443

PM7_Electronic_Energy_ev -8585.92877

PM7_Dipole_Debye 2.94074

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev -1.571

PM7_COSMO_Area_square_ang 164.13

PM7_COSMO_Volue_cubic_ang 160.68

PM7_Electron_Affinity_ev 1.571

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -6.134

PM7_Electronigativity_ev 6.134

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 4.122940609248301

OPENEYE_Name isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)NC2=O

Canonical_SMILES O=C1NC(=O)c2c1cccc2

InChI 1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:16nCCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;d7;d8;s1;s2;s3;s4;s9;/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;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;

Duplicates ChEBI38817

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.sdf

Formula	C₈H₅NO₂
MW	147.13
InChIKey	XKJCHHZQLQNZHY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.899
PSA	46.17
MR	41.8197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.83282
PM7_Total_Energy_ev	-1826.48443
PM7_Electronic_Energy_ev	-8585.92877
PM7_Dipole_Debye	2.94074
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	-1.571
PM7_COSMO_Area_square_ang	164.13
PM7_COSMO_Volue_cubic_ang	160.68
PM7_Electron_Affinity_ev	1.571
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-6.134
PM7_Electronigativity_ev	6.134
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	4.122940609248301
OPENEYE_Name	isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)NC2=O
Canonical_SMILES	O=C1NC(=O)c2c1cccc2
InChI	1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:16nCCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;d7;d8;s1;s2;s3;s4;s9;/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;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;
Duplicates	ChEBI38817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38817.sdf