CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19500_s0_t1 (7140)

Formula C₆H₅ClO₅

MW 192.56

InChIKey UERWQXYAYRGIFH-ALKQBBLBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.9442

PSA 94.83

MR 40.3934

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.56351

PM7_Total_Energy_ev -2550.06532

PM7_Electronic_Energy_ev -11270.05301

PM7_Dipole_Debye 4.72924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.281

PM7_LUMO_Energy_ev 6.972

PM7_COSMO_Area_square_ang 196.3

PM7_COSMO_Volue_cubic_ang 197.28

PM7_Electron_Affinity_ev -6.972

PM7_Ionization_Energy_ev 2.281

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev 2.3455

PM7_Electronigativity_ev -2.3455

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 0.5945499027342483

OPENEYE_Name (~{E})-2-chloro-3-hydroxy-hex-2-enedioate

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

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

InChI 1/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2H2,(H,9,10)(H,11,12)/p-2/fC6H5ClO5/q-2

InChI_3D 1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2H2,(H,9,10)(H,11,12)/b5-3+

AuxInfo 1/1/N:4,5,1,2,6,3,12,7,8,10,9,11/E:(9,10)(11,12)/F:m/E:m/rA:17nCCCCCCOOOO-O-ClHHHHH/rB:;;s1;s2s4;w1s3;s1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;1.5,-.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;1,-1.7321,0;-1,-3.4641,0;2.5,-.866,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI19500_s0_t1;ChEBI149587_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.sdf

Formula	C₆H₅ClO₅
MW	192.56
InChIKey	UERWQXYAYRGIFH-ALKQBBLBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.9442
PSA	94.83
MR	40.3934
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.56351
PM7_Total_Energy_ev	-2550.06532
PM7_Electronic_Energy_ev	-11270.05301
PM7_Dipole_Debye	4.72924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.281
PM7_LUMO_Energy_ev	6.972
PM7_COSMO_Area_square_ang	196.3
PM7_COSMO_Volue_cubic_ang	197.28
PM7_Electron_Affinity_ev	-6.972
PM7_Ionization_Energy_ev	2.281
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	2.3455
PM7_Electronigativity_ev	-2.3455
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	0.5945499027342483
OPENEYE_Name	(~{E})-2-chloro-3-hydroxy-hex-2-enedioate
SMILES	C(=C(C(=O)[O-])Cl)(CCC(=O)[O-])O
Canonical_SMILES	OC(=O)CC/C(=C(/C(=O)O)Cl)/O
InChI	1/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2H2,(H,9,10)(H,11,12)/p-2/fC6H5ClO5/q-2
InChI_3D	1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h8H,1-2H2,(H,9,10)(H,11,12)/b5-3+
AuxInfo	1/1/N:4,5,1,2,6,3,12,7,8,10,9,11/E:(9,10)(11,12)/F:m/E:m/rA:17nCCCCCCOOOO-O-ClHHHHH/rB:;;s1;s2s4;w1s3;s1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s7;/rC:;-1.5,-2.5981,0;1.5,-.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;1,-1.7321,0;-1,-3.4641,0;2.5,-.866,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI19500_s0_t1;ChEBI149587_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19500_s0_t1.sdf