CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187630_t0 (2529549)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey FMHMUFAAHFSUQH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.3248

PSA 67.79

MR 51.1342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.64365

PM7_Total_Energy_ev -2714.36493

PM7_Electronic_Energy_ev -14284.53057

PM7_Dipole_Debye 3.93856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 226.82

PM7_COSMO_Volue_cubic_ang 227.5

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.0826091644204854

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)prop-2-enehydroxamic acid

SMILES c1cc2c(cc1C=CC(=O)NO)OCO2

Canonical_SMILES ONC(=O)/C=C/c1ccc2c(c1)OCO2

InChI 1/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5,13H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5,13H,6H2,(H,11,12)/b4-2+

AuxInfo 1/1/N:1,7,2,8,3,10,4,5,6,9,11,12,15,13,14/F:m/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5s10;s6s10;s11;s1;s2;s3;s7;s8;s10;s10;s11;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;

Duplicates CHEMBL5187630_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	FMHMUFAAHFSUQH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.3248
PSA	67.79
MR	51.1342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.64365
PM7_Total_Energy_ev	-2714.36493
PM7_Electronic_Energy_ev	-14284.53057
PM7_Dipole_Debye	3.93856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	226.82
PM7_COSMO_Volue_cubic_ang	227.5
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.0826091644204854
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)prop-2-enehydroxamic acid
SMILES	c1cc2c(cc1C=CC(=O)NO)OCO2
Canonical_SMILES	ONC(=O)/C=C/c1ccc2c(c1)OCO2
InChI	1/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5,13H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H9NO4/c12-10(11-13)4-2-7-1-3-8-9(5-7)15-6-14-8/h1-5,13H,6H2,(H,11,12)/b4-2+
AuxInfo	1/1/N:1,7,2,8,3,10,4,5,6,9,11,12,15,13,14/F:m/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5s10;s6s10;s11;s1;s2;s3;s7;s8;s10;s10;s11;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;
Duplicates	CHEMBL5187630_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187630_t0.sdf