CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189001_p0 (103276)

Formula C₉H₉NO₂

MW 163.18

InChIKey AAKISOQUIWOBTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

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 0.08

logP 0.2219

PSA 37.38

MR 47.412

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.61095

PM7_Total_Energy_ev -2002.4213

PM7_Electronic_Energy_ev -10424.23926

PM7_Dipole_Debye 9.01279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 188.61

PM7_COSMO_Volue_cubic_ang 191.84

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.524173759580476

OPENEYE_Name 1-methyl-2,3-dihydroindole-5,6-dione

SMILES C1=C2C(=CC(=O)C1=O)N(CC2)C

Canonical_SMILES CN1CCC2=CC(=O)C(=O)C=C12

InChI 1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3

InChI_3D 1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3

AuxInfo 1/0/N:9,7,8,1,2,3,4,5,6,10,11,12/rA:21cCCCCCCCCCNOOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;;s4s8s9;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s9;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;

Duplicates ChEBI189001_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	AAKISOQUIWOBTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
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	0.08
logP	0.2219
PSA	37.38
MR	47.412
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.61095
PM7_Total_Energy_ev	-2002.4213
PM7_Electronic_Energy_ev	-10424.23926
PM7_Dipole_Debye	9.01279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	188.61
PM7_COSMO_Volue_cubic_ang	191.84
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.524173759580476
OPENEYE_Name	1-methyl-2,3-dihydroindole-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)N(CC2)C
Canonical_SMILES	CN1CCC2=CC(=O)C(=O)C=C12
InChI	1/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3
InChI_3D	1S/C9H9NO2/c1-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5H,2-3H2,1H3
AuxInfo	1/0/N:9,7,8,1,2,3,4,5,6,10,11,12/rA:21cCCCCCCCCCNOOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;;s4s8s9;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s9;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;
Duplicates	ChEBI189001_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189001_p0.sdf