CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11593 (9312)

Formula C₈H₅NO₃

MW 163.13

InChIKey TXJUTRJFNRYTHH-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.4813

PSA 63.07

MR 43.1047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.37559

PM7_Total_Energy_ev -2122.12618

PM7_Electronic_Energy_ev -10271.1715

PM7_Dipole_Debye 6.32258

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 173.23

PM7_COSMO_Volue_cubic_ang 172.28

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -5.551

PM7_Electronigativity_ev 5.551

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 3.556509810710988

OPENEYE_Name 1~{H}-3,1-benzoxazine-2,4-dione

SMILES c1ccc2c(c1)c(=O)oc(=O)[nH]2

Canonical_SMILES O=c1oc(=O)c2c([nH]1)cccc2

InChI 1/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)/f/h9H

InChI_3D 1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:17nCCCCCCCCNOOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;d8;s7s8;s1;s2;s3;s4;s9;/rC:;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;2.6038,-1.5045,0;2.5985,1.5067,0;4.3408,-1.5034,0;3.4735,.0023,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;2.6038,-2.0045,0;

Duplicates DB11593

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.sdf

Formula	C₈H₅NO₃
MW	163.13
InChIKey	TXJUTRJFNRYTHH-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.4813
PSA	63.07
MR	43.1047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.37559
PM7_Total_Energy_ev	-2122.12618
PM7_Electronic_Energy_ev	-10271.1715
PM7_Dipole_Debye	6.32258
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	173.23
PM7_COSMO_Volue_cubic_ang	172.28
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-5.551
PM7_Electronigativity_ev	5.551
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	3.556509810710988
OPENEYE_Name	1~{H}-3,1-benzoxazine-2,4-dione
SMILES	c1ccc2c(c1)c(=O)oc(=O)[nH]2
Canonical_SMILES	O=c1oc(=O)c2c([nH]1)cccc2
InChI	1/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)/f/h9H
InChI_3D	1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:17nCCCCCCCCNOOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6s8;d7;d8;s7s8;s1;s2;s3;s4;s9;/rC:;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;2.6038,-1.5045,0;2.5985,1.5067,0;4.3408,-1.5034,0;3.4735,.0023,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;2.6038,-2.0045,0;
Duplicates	DB11593
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11593.sdf