CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1121_t0 (264)

Formula C₅H₅ClO₃

MW 148.55

InChIKey XZOBUTBZRFDQBU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.2654

PSA 57.53

MR 33.3406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.24161

PM7_Total_Energy_ev -1833.50584

PM7_Electronic_Energy_ev -7476.42063

PM7_Dipole_Debye 1.08427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 161.55

PM7_COSMO_Volue_cubic_ang 157.1

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 3.366227793936682

OPENEYE_Name (2~{Z})-3-chloro-2-hydroxy-penta-2,4-dienoic acid

SMILES C=CC(=C(C(=O)O)O)Cl

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

InChI 1/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/b4-3-

AuxInfo 1/1/N:1,2,4,3,5,9,7,6,8/E:(8,9)/F:1,2,4,3,5,9,7,8,6/rA:14nCCCCCOOOClHHHHH/rB:d1;;s2w3;s3;d5;s3;s5;s4;s1;s1;s2;s7;s8;/rC:;1,0,0;2.5,.866,0;1.5,.866,0;3,1.7321,0;4,1.7321,0;3,0,0;2.5,2.5981,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.5,0,0;2.75,3.0311,0;

Duplicates ChEBI1121_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.sdf

Formula	C₅H₅ClO₃
MW	148.55
InChIKey	XZOBUTBZRFDQBU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.2654
PSA	57.53
MR	33.3406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.24161
PM7_Total_Energy_ev	-1833.50584
PM7_Electronic_Energy_ev	-7476.42063
PM7_Dipole_Debye	1.08427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	161.55
PM7_COSMO_Volue_cubic_ang	157.1
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	3.366227793936682
OPENEYE_Name	(2~{Z})-3-chloro-2-hydroxy-penta-2,4-dienoic acid
SMILES	C=CC(=C(C(=O)O)O)Cl
Canonical_SMILES	C=C/C(=C(C(=O)O)/O)/Cl
InChI	1/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/b4-3-
AuxInfo	1/1/N:1,2,4,3,5,9,7,6,8/E:(8,9)/F:1,2,4,3,5,9,7,8,6/rA:14nCCCCCOOOClHHHHH/rB:d1;;s2w3;s3;d5;s3;s5;s4;s1;s1;s2;s7;s8;/rC:;1,0,0;2.5,.866,0;1.5,.866,0;3,1.7321,0;4,1.7321,0;3,0,0;2.5,2.5981,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.5,0,0;2.75,3.0311,0;
Duplicates	ChEBI1121_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1121_t0.sdf