CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16211 (5466)

Formula C₆H₃ClO₄

MW 174.54

InChIKey ADSGHWJRPOXXTD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 0.59

logP 0.6344

PSA 63.6

MR 35.7468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.77698

PM7_Total_Energy_ev -2224.3084

PM7_Electronic_Energy_ev -9388.17868

PM7_Dipole_Debye 2.27609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -2.302

PM7_COSMO_Area_square_ang 176.3

PM7_COSMO_Volue_cubic_ang 170.71

PM7_Electron_Affinity_ev 2.302

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -6.4295

PM7_Electronigativity_ev 6.4295

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 5.0076887038158695

OPENEYE_Name (2~{E})-2-(4-chloro-5-oxo-2-furylidene)acetic acid

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

Canonical_SMILES OC(=O)/C=C1/OC(=O)C(=C1)Cl

InChI 1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/f/h8H

InChI_3D 1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+

AuxInfo 1/1/N:1,5,3,2,6,4,11,8,10,7,9/E:(8,9)/F:1,5,3,2,6,4,11,10,8,7,9/rA:14nCCCCCCOOOOClHHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s2;s1;s5;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;1.5883,-.8097,0;-.2944,-.4041,0;-1.3618,1.7495,0;-3.3232,.5649,0;

Duplicates ChEBI16211;ChEBI16773;ChEBI38122

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.sdf

Formula	C₆H₃ClO₄
MW	174.54
InChIKey	ADSGHWJRPOXXTD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	0.59
logP	0.6344
PSA	63.6
MR	35.7468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.77698
PM7_Total_Energy_ev	-2224.3084
PM7_Electronic_Energy_ev	-9388.17868
PM7_Dipole_Debye	2.27609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-2.302
PM7_COSMO_Area_square_ang	176.3
PM7_COSMO_Volue_cubic_ang	170.71
PM7_Electron_Affinity_ev	2.302
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-6.4295
PM7_Electronigativity_ev	6.4295
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	5.0076887038158695
OPENEYE_Name	(2~{E})-2-(4-chloro-5-oxo-2-furylidene)acetic acid
SMILES	C1=C(C(=O)OC1=CC(=O)O)Cl
Canonical_SMILES	OC(=O)/C=C1/OC(=O)C(=C1)Cl
InChI	1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/f/h8H
InChI_3D	1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+
AuxInfo	1/1/N:1,5,3,2,6,4,11,8,10,7,9/E:(8,9)/F:1,5,3,2,6,4,11,10,8,7,9/rA:14nCCCCCCOOOOClHHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s2;s1;s5;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;1.5883,-.8097,0;-.2944,-.4041,0;-1.3618,1.7495,0;-3.3232,.5649,0;
Duplicates	ChEBI16211;ChEBI16773;ChEBI38122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16211.sdf