CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1121_t1 (265)

Formula C₅H₄ClO₃

MW 147.54

InChIKey CBISQLNDGCLIKT-ULLBJCBLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 0.7827

PSA 54.37

MR 32.4428

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.45232

PM7_Total_Energy_ev -1822.36108

PM7_Electronic_Energy_ev -7219.01479

PM7_Dipole_Debye 9.26115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.862

PM7_LUMO_Energy_ev 3.141

PM7_COSMO_Area_square_ang 160.12

PM7_COSMO_Volue_cubic_ang 158.18

PM7_Electron_Affinity_ev -3.141

PM7_Ionization_Energy_ev 4.862

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -0.8605

PM7_Electronigativity_ev 0.8605

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 0.09252283518680494

OPENEYE_Name (~{E})-3-chloro-2-oxo-pent-3-enoate

SMILES CC=C(C(=O)C(=O)[O-])Cl

Canonical_SMILES C/C=C(C(=O)C(=O)O)/Cl

InChI 1/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2H,1H3,(H,8,9)/p-1/fC5H4ClO3/q-1

InChI_3D 1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2H,1H3,(H,8,9)/b3-2+

AuxInfo 1/1/N:1,2,4,3,5,9,7,6,8/E:(8,9)/F:m/E:m/rA:13nCCCCCOOO-ClHHHH/rB:s1;;w2s3;s3;d5;d3;s5;s4;s1;s1;s1;s2;/rC:;0,1,0;-.866,2.5,0;-.866,1.5,0;-1.7321,3,0;-2.5981,2.5,0;0,3,0;-1.7321,4,0;-1.7321,1,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;

Duplicates ChEBI1121_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.sdf

Formula	C₅H₄ClO₃
MW	147.54
InChIKey	CBISQLNDGCLIKT-ULLBJCBLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	0.7827
PSA	54.37
MR	32.4428
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.45232
PM7_Total_Energy_ev	-1822.36108
PM7_Electronic_Energy_ev	-7219.01479
PM7_Dipole_Debye	9.26115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.862
PM7_LUMO_Energy_ev	3.141
PM7_COSMO_Area_square_ang	160.12
PM7_COSMO_Volue_cubic_ang	158.18
PM7_Electron_Affinity_ev	-3.141
PM7_Ionization_Energy_ev	4.862
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-0.8605
PM7_Electronigativity_ev	0.8605
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	0.09252283518680494
OPENEYE_Name	(~{E})-3-chloro-2-oxo-pent-3-enoate
SMILES	CC=C(C(=O)C(=O)[O-])Cl
Canonical_SMILES	C/C=C(C(=O)C(=O)O)/Cl
InChI	1/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2H,1H3,(H,8,9)/p-1/fC5H4ClO3/q-1
InChI_3D	1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2H,1H3,(H,8,9)/b3-2+
AuxInfo	1/1/N:1,2,4,3,5,9,7,6,8/E:(8,9)/F:m/E:m/rA:13nCCCCCOOO-ClHHHH/rB:s1;;w2s3;s3;d5;d3;s5;s4;s1;s1;s1;s2;/rC:;0,1,0;-.866,2.5,0;-.866,1.5,0;-1.7321,3,0;-2.5981,2.5,0;0,3,0;-1.7321,4,0;-1.7321,1,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;
Duplicates	ChEBI1121_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t1.sdf