CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17337_s0 (6314)

Formula C₆H₅ClO₄

MW 176.56

InChIKey WGZZDRVKIXVYEI-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.5092

PSA 63.6

MR 36.2588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.08853

PM7_Total_Energy_ev -2252.18126

PM7_Electronic_Energy_ev -10208.12094

PM7_Dipole_Debye 5.49434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.255

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 176.15

PM7_COSMO_Volue_cubic_ang 177.89

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 11.255

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -6.362

PM7_Electronigativity_ev 6.362

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 4.1360151236460245

OPENEYE_Name 2-[(2~{R})-2-chloro-5-oxo-2-furyl]acetic acid

SMILES C1=CC(OC1=O)(CC(=O)O)Cl

Canonical_SMILES OC(=O)C[C@@]1(Cl)C=CC(=O)O1

InChI 1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1

AuxInfo 1/1/N:1,2,6,4,3,5,11,8,10,7,9/E:(8,9)/F:1,2,6,4,3,5,11,10,8,7,9/rA:16cCCCCCCOOOOClHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;s3s5;s4;s5;s1;s2;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;2.3151,2.6828,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.3151,2.6817,0;.5008,1.5426,0;1.8161,3.5493,0;2.2261,.5435,0;-.2944,-.4041,0;1.2949,-.4049,0;2.247,1.5668,0;1.3815,2.0678,0;2.0665,3.9821,0;

Duplicates ChEBI17337_s0;ChEBI85800

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.sdf

Formula	C₆H₅ClO₄
MW	176.56
InChIKey	WGZZDRVKIXVYEI-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.5092
PSA	63.6
MR	36.2588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.08853
PM7_Total_Energy_ev	-2252.18126
PM7_Electronic_Energy_ev	-10208.12094
PM7_Dipole_Debye	5.49434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.255
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	176.15
PM7_COSMO_Volue_cubic_ang	177.89
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	11.255
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-6.362
PM7_Electronigativity_ev	6.362
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	4.1360151236460245
OPENEYE_Name	2-[(2~{R})-2-chloro-5-oxo-2-furyl]acetic acid
SMILES	C1=CC(OC1=O)(CC(=O)O)Cl
Canonical_SMILES	OC(=O)C[C@@]1(Cl)C=CC(=O)O1
InChI	1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1
AuxInfo	1/1/N:1,2,6,4,3,5,11,8,10,7,9/E:(8,9)/F:1,2,6,4,3,5,11,10,8,7,9/rA:16cCCCCCCOOOOClHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;s3s5;s4;s5;s1;s2;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;2.3151,2.6828,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.3151,2.6817,0;.5008,1.5426,0;1.8161,3.5493,0;2.2261,.5435,0;-.2944,-.4041,0;1.2949,-.4049,0;2.247,1.5668,0;1.3815,2.0678,0;2.0665,3.9821,0;
Duplicates	ChEBI17337_s0;ChEBI85800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17337_s0.sdf