CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27406 (7577)

Formula C₈H₅NO₂

MW 147.13

InChIKey IGGVVGHJSQSLFO-UHFFFAOYNA-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 0.33

logP -1.2725

PSA 49.93

MR 38.9867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.76497

PM7_Total_Energy_ev -1824.85207

PM7_Electronic_Energy_ev -8487.95126

PM7_Dipole_Debye 7.34832

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.997

PM7_COSMO_Area_square_ang 165.62

PM7_COSMO_Volue_cubic_ang 163.38

PM7_Electron_Affinity_ev 1.997

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 4.327213820447465

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

SMILES c1c[nH]c2=CC(=O)C(=O)C=c21

Canonical_SMILES O=C1C=c2[nH]ccc2=CC1=O

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

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

AuxInfo 1/0/N:1,4,2,3,5,6,7,8,9,10,11/rA:16nCCCCCCCCNOOHHHHH/rB:;;d1;s1d2;d3s5;s2;s3s7;s4s6;d7;d8;s1;s2;s3;s4;s9;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;

Duplicates ChEBI27406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.sdf

Formula	C₈H₅NO₂
MW	147.13
InChIKey	IGGVVGHJSQSLFO-UHFFFAOYNA-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	0.33
logP	-1.2725
PSA	49.93
MR	38.9867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.76497
PM7_Total_Energy_ev	-1824.85207
PM7_Electronic_Energy_ev	-8487.95126
PM7_Dipole_Debye	7.34832
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.997
PM7_COSMO_Area_square_ang	165.62
PM7_COSMO_Volue_cubic_ang	163.38
PM7_Electron_Affinity_ev	1.997
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	4.327213820447465
OPENEYE_Name	1~{H}-indole-5,6-dione
SMILES	c1c[nH]c2=CC(=O)C(=O)C=c21
Canonical_SMILES	O=C1C=c2[nH]ccc2=CC1=O
InChI	1/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
InChI_3D	1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
AuxInfo	1/0/N:1,4,2,3,5,6,7,8,9,10,11/rA:16nCCCCCCCCNOOHHHHH/rB:;;d1;s1d2;d3s5;s2;s3s7;s4s6;d7;d8;s1;s2;s3;s4;s9;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;
Duplicates	ChEBI27406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27406.sdf