CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19500_s0_t0 (7139)

Formula C₆H₇ClO₅

MW 194.57

InChIKey YJYHEBUTQYISNJ-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP 0.1123

PSA 91.67

MR 39.4956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.80672

PM7_Total_Energy_ev -2575.71141

PM7_Electronic_Energy_ev -11787.03441

PM7_Dipole_Debye 2.44051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.008

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 202.39

PM7_COSMO_Volue_cubic_ang 204.3

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 11.008

PM7_Energy_Gap_ev 10.003

PM7_Global_Hardness_ev 5.0015

PM7_Global_Softness_ev 0.19994001799460162

PM7_Chemical_Potential_ev -6.0065

PM7_Electronigativity_ev 6.0065

PM7_Back_Donation_Energy_ev -1.250375

PM7_Electrophilicity_ev 3.606722208337499

OPENEYE_Name (2~{S})-2-chloro-3-oxo-hexanedioic acid

SMILES C(=O)(CCC(=O)O)C(C(=O)O)Cl

Canonical_SMILES OC(=O)CCC(=O)[C@@H](C(=O)O)Cl

InChI 1/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:4,5,1,2,6,3,12,7,8,10,9,11/E:(9,10)(11,12)/F:4,5,1,2,6,3,12,7,10,8,11,9/rA:19cCCCCCCOOOOOClHHHHHHH/rB:;;s1;s2s4;s1s3;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s10;s11;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-.5,2.5981,0;-1,-3.4641,0;-2,1.7321,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,1.116,0;-1.25,-3.8971,0;-2.25,2.1651,0;

Duplicates ChEBI19500_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.sdf

Formula	C₆H₇ClO₅
MW	194.57
InChIKey	YJYHEBUTQYISNJ-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	0.1123
PSA	91.67
MR	39.4956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.80672
PM7_Total_Energy_ev	-2575.71141
PM7_Electronic_Energy_ev	-11787.03441
PM7_Dipole_Debye	2.44051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.008
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	202.39
PM7_COSMO_Volue_cubic_ang	204.3
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	11.008
PM7_Energy_Gap_ev	10.003
PM7_Global_Hardness_ev	5.0015
PM7_Global_Softness_ev	0.19994001799460162
PM7_Chemical_Potential_ev	-6.0065
PM7_Electronigativity_ev	6.0065
PM7_Back_Donation_Energy_ev	-1.250375
PM7_Electrophilicity_ev	3.606722208337499
OPENEYE_Name	(2~{S})-2-chloro-3-oxo-hexanedioic acid
SMILES	C(=O)(CCC(=O)O)C(C(=O)O)Cl
Canonical_SMILES	OC(=O)CCC(=O)[C@@H](C(=O)O)Cl
InChI	1/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:4,5,1,2,6,3,12,7,8,10,9,11/E:(9,10)(11,12)/F:4,5,1,2,6,3,12,7,10,8,11,9/rA:19cCCCCCCOOOOOClHHHHHHH/rB:;;s1;s2s4;s1s3;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s10;s11;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-.5,2.5981,0;-1,-3.4641,0;-2,1.7321,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,1.116,0;-1.25,-3.8971,0;-2.25,2.1651,0;
Duplicates	ChEBI19500_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t0.sdf