CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16106_s0 (5398)

Formula C₆H₄Cl₂O₄

MW 211

InChIKey RNYNGUYSDYOCLB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

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 0.94

logP 1.0757

PSA 63.6

MR 41.0548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.91655

PM7_Total_Energy_ev -2505.53674

PM7_Electronic_Energy_ev -11651.76247

PM7_Dipole_Debye 5.08979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.091

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 195.43

PM7_COSMO_Volue_cubic_ang 200.47

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 11.091

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -6.4175

PM7_Electronigativity_ev 6.4175

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 4.406152375093613

OPENEYE_Name 2-[(2~{S})-2,4-dichloro-5-oxo-2-furyl]acetic acid

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

Canonical_SMILES OC(=O)C[C@@]1(Cl)OC(=O)C(=C1)Cl

InChI 1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:1,6,2,4,3,5,11,12,8,10,7,9/E:(9,10)/F:1,6,2,4,3,5,11,12,10,8,7,9/rA:16cCCCCCCOOOOClClHHHH/rB:d1;s2;;s1;s4s5;d3;d4;s3s5;s4;s2;s5;s1;s6;s6;s10;/rC:;-1.0015,0,0;-1.308,.9518,0;1.3136,2.6828,0;.3118,.9518,0;.8127,1.8173,0;-2.2592,1.2604,0;2.3136,2.6817,0;-.5007,1.5426,0;.8146,3.5493,0;-1.5903,-.8082,0;1.2246,.5435,0;.2934,-.4049,0;1.2455,1.5668,0;.38,2.0678,0;1.065,3.9821,0;

Duplicates ChEBI16106_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.sdf

Formula	C₆H₄Cl₂O₄
MW	211
InChIKey	RNYNGUYSDYOCLB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
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	0.94
logP	1.0757
PSA	63.6
MR	41.0548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.91655
PM7_Total_Energy_ev	-2505.53674
PM7_Electronic_Energy_ev	-11651.76247
PM7_Dipole_Debye	5.08979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.091
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	195.43
PM7_COSMO_Volue_cubic_ang	200.47
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	11.091
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-6.4175
PM7_Electronigativity_ev	6.4175
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	4.406152375093613
OPENEYE_Name	2-[(2~{S})-2,4-dichloro-5-oxo-2-furyl]acetic acid
SMILES	C1=C(C(=O)OC1(CC(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)C[C@@]1(Cl)OC(=O)C(=C1)Cl
InChI	1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:1,6,2,4,3,5,11,12,8,10,7,9/E:(9,10)/F:1,6,2,4,3,5,11,12,10,8,7,9/rA:16cCCCCCCOOOOClClHHHH/rB:d1;s2;;s1;s4s5;d3;d4;s3s5;s4;s2;s5;s1;s6;s6;s10;/rC:;-1.0015,0,0;-1.308,.9518,0;1.3136,2.6828,0;.3118,.9518,0;.8127,1.8173,0;-2.2592,1.2604,0;2.3136,2.6817,0;-.5007,1.5426,0;.8146,3.5493,0;-1.5903,-.8082,0;1.2246,.5435,0;.2934,-.4049,0;1.2455,1.5668,0;.38,2.0678,0;1.065,3.9821,0;
Duplicates	ChEBI16106_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16106_s0.sdf