CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194654 (107828)

Formula C₈H₉NO₂

MW 151.16

InChIKey CIFFBTOJCKSRJY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 -0.61

logP 0.554

PSA 46.17

MR 42.9847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.42173

PM7_Total_Energy_ev -1881.14957

PM7_Electronic_Energy_ev -9715.58257

PM7_Dipole_Debye 2.36016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 170.41

PM7_COSMO_Volue_cubic_ang 175.44

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 2.5791082783443313

OPENEYE_Name (3~{a}~{R},7~{a}~{S})-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione

SMILES C1=CCC2C(=O)NC(=O)C2C1

Canonical_SMILES O=C1NC(=O)[C@@H]2[C@H]1CC=CC2

InChI 1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;;;s1;s2;s3s5;s4s6s7;s3s4;d3;d4;s1;s2;s5;s5;s6;s6;s7;s8;s9;/rC:;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;3.7858,-.5036,0;

Duplicates ChEBI194654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	CIFFBTOJCKSRJY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	-0.61
logP	0.554
PSA	46.17
MR	42.9847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.42173
PM7_Total_Energy_ev	-1881.14957
PM7_Electronic_Energy_ev	-9715.58257
PM7_Dipole_Debye	2.36016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	170.41
PM7_COSMO_Volue_cubic_ang	175.44
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	2.5791082783443313
OPENEYE_Name	(3~{a}~{R},7~{a}~{S})-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione
SMILES	C1=CCC2C(=O)NC(=O)C2C1
Canonical_SMILES	O=C1NC(=O)[C@@H]2[C@H]1CC=CC2
InChI	1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;;;s1;s2;s3s5;s4s6s7;s3s4;d3;d4;s1;s2;s5;s5;s6;s6;s7;s8;s9;/rC:;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;1.7873,-1.5045,0;3.7858,-.5036,0;
Duplicates	ChEBI194654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194654.sdf