CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02095 (2353)

Formula C₈H₅NO₂

MW 147.13

InChIKey JXDYKVIHCLTXOP-BGGKNDAXNA-N

Entry_Date 2023-09-01

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 0.36

logP 0.9594

PSA 46.17

MR 42.1562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.47439

PM7_Total_Energy_ev -1826.16472

PM7_Electronic_Energy_ev -8524.55086

PM7_Dipole_Debye 5.34252

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 165.47

PM7_COSMO_Volue_cubic_ang 162.94

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.6758550640634535

OPENEYE_Name indoline-2,3-dione

SMILES c1ccc2c(c1)C(=O)C(=O)N2

Canonical_SMILES O=C1C(=O)Nc2c1cccc2

InChI 1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:16nCCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;d7;d8;s1;s2;s3;s4;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,1.7924,0;

Duplicates DB02095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.sdf

Formula	C₈H₅NO₂
MW	147.13
InChIKey	JXDYKVIHCLTXOP-BGGKNDAXNA-N
Entry_Date	2023-09-01
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	0.36
logP	0.9594
PSA	46.17
MR	42.1562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.47439
PM7_Total_Energy_ev	-1826.16472
PM7_Electronic_Energy_ev	-8524.55086
PM7_Dipole_Debye	5.34252
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	165.47
PM7_COSMO_Volue_cubic_ang	162.94
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.6758550640634535
OPENEYE_Name	indoline-2,3-dione
SMILES	c1ccc2c(c1)C(=O)C(=O)N2
Canonical_SMILES	O=C1C(=O)Nc2c1cccc2
InChI	1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:16nCCCCCCCCNOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;d7;d8;s1;s2;s3;s4;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,1.7924,0;
Duplicates	DB02095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02095.sdf