CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189002_p0_t0 (103278)

Formula C₈H₇NO₂

MW 149.15

InChIKey XDEURYRPQDIBSL-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 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.2706

PSA 46.17

MR 42.5107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.91446

PM7_Total_Energy_ev -1852.66178

PM7_Electronic_Energy_ev -8947.03603

PM7_Dipole_Debye 8.66808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 171.42

PM7_COSMO_Volue_cubic_ang 169.64

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.685538501696685

OPENEYE_Name 2,3-dihydro-1~{H}-indole-5,6-dione

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

Canonical_SMILES O=C1C=C2NCCC2=CC1=O

InChI 1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2

InChI_3D 1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;s4s8;d5;d6;s1;s2;s7;s7;s8;s8;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;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;2.8483,1.7924,0;

Duplicates ChEBI189002_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	XDEURYRPQDIBSL-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	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.2706
PSA	46.17
MR	42.5107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.91446
PM7_Total_Energy_ev	-1852.66178
PM7_Electronic_Energy_ev	-8947.03603
PM7_Dipole_Debye	8.66808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	171.42
PM7_COSMO_Volue_cubic_ang	169.64
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.685538501696685
OPENEYE_Name	2,3-dihydro-1~{H}-indole-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)NCC2
Canonical_SMILES	O=C1C=C2NCCC2=CC1=O
InChI	1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2
InChI_3D	1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:18nCCCCCCCCNOOHHHHHHH/rB:;d1;d2s3;s1;s2s5;s3;s7;s4s8;d5;d6;s1;s2;s7;s7;s8;s8;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;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;2.8483,1.7924,0;
Duplicates	ChEBI189002_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189002_p0_t0.sdf