CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07819_t0 (7311)

Formula C₉H₈ClNO₂

MW 197.62

InChIKey YPYUWBDOEMPXSK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.2495

PSA 49.33

MR 50.0812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.33543

PM7_Total_Energy_ev -2255.32851

PM7_Electronic_Energy_ev -11071.17701

PM7_Dipole_Debye 2.16891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 220.89

PM7_COSMO_Volue_cubic_ang 220.11

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.381750118371212

OPENEYE_Name (~{E})-3-(4-chlorophenyl)prop-2-enehydroxamic acid

SMILES c1cc(ccc1C=CC(=O)NO)Cl

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)Cl

InChI 1/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,9,13,10,11,12/E:(1,2)(4,5)/F:m/E:m/rA:21nCCCCCCCCCNOOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;d9;s10;s6;s1;s2;s3;s4;s7;s8;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;1.7321,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-2.75,0;2.1651,-4.25,0;

Duplicates DB07819_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.sdf

Formula	C₉H₈ClNO₂
MW	197.62
InChIKey	YPYUWBDOEMPXSK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.2495
PSA	49.33
MR	50.0812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.33543
PM7_Total_Energy_ev	-2255.32851
PM7_Electronic_Energy_ev	-11071.17701
PM7_Dipole_Debye	2.16891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	220.89
PM7_COSMO_Volue_cubic_ang	220.11
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.381750118371212
OPENEYE_Name	(~{E})-3-(4-chlorophenyl)prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C=CC(=O)NO)Cl
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)Cl
InChI	1/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,9,13,10,11,12/E:(1,2)(4,5)/F:m/E:m/rA:21nCCCCCCCCCNOOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;d9;s10;s6;s1;s2;s3;s4;s7;s8;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;1.7321,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.1651,-2.75,0;2.1651,-4.25,0;
Duplicates	DB07819_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07819_t0.sdf