CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188999_t1 (103274)

Formula C₈H₇NO₂

MW 149.15

InChIKey MDINNLSHINNOCP-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.265

PSA 46.5

MR 43.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.07657

PM7_Total_Energy_ev -1852.54107

PM7_Electronic_Energy_ev -8951.95954

PM7_Dipole_Debye 4.94329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev -1.526

PM7_COSMO_Area_square_ang 170.91

PM7_COSMO_Volue_cubic_ang 169.89

PM7_Electron_Affinity_ev 1.526

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -5.7895

PM7_Electronigativity_ev 5.7895

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 3.9308444060044563

OPENEYE_Name 3,7-dihydro-2~{H}-indole-5,6-dione

SMILES C1=C2C(=NCC2)CC(=O)C1=O

Canonical_SMILES O=C1C=C2CCN=C2CC1=O

InChI 1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3H,1-2,4H2

InChI_3D 1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3H,1-2,4H2

AuxInfo 1/0/N:7,8,1,2,3,5,6,4,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;s2;s2s3;s1s4;s3;s7;d5s8;d6;d4;s1;s2;s2;s7;s7;s8;s8;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;

Duplicates ChEBI188999_t1;ChEBI189002_p0_t1;ChEBI189002_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	MDINNLSHINNOCP-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.265
PSA	46.5
MR	43.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.07657
PM7_Total_Energy_ev	-1852.54107
PM7_Electronic_Energy_ev	-8951.95954
PM7_Dipole_Debye	4.94329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	-1.526
PM7_COSMO_Area_square_ang	170.91
PM7_COSMO_Volue_cubic_ang	169.89
PM7_Electron_Affinity_ev	1.526
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-5.7895
PM7_Electronigativity_ev	5.7895
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	3.9308444060044563
OPENEYE_Name	3,7-dihydro-2~{H}-indole-5,6-dione
SMILES	C1=C2C(=NCC2)CC(=O)C1=O
Canonical_SMILES	O=C1C=C2CCN=C2CC1=O
InChI	1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3H,1-2,4H2
InChI_3D	1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3H,1-2,4H2
AuxInfo	1/0/N:7,8,1,2,3,5,6,4,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;s2;s2s3;s1s4;s3;s7;d5s8;d6;d4;s1;s2;s2;s7;s7;s8;s8;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;
Duplicates	ChEBI188999_t1;ChEBI189002_p0_t1;ChEBI189002_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188999_t1.sdf