CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19297_s0_t0 (7105)

Formula C₆H₃Cl₃O₅

MW 261.45

InChIKey ADCWUQBAGPEBME-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

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 0.72

logP 1.0213

PSA 91.67

MR 48.6136

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.55571

PM7_Total_Energy_ev -3054.35777

PM7_Electronic_Energy_ev -14994.73062

PM7_Dipole_Debye 3.39016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 219.94

PM7_COSMO_Volue_cubic_ang 240.38

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -6.4105

PM7_Electronigativity_ev 6.4105

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 4.5757165404743345

OPENEYE_Name (~{Z},5~{S})-2,3,5-trichloro-4-oxo-hex-2-enedioic acid

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

Canonical_SMILES Cl[C@@H](C(=O)/C(=C(C(=O)O)/Cl)/Cl)C(=O)O

InChI 1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-/t3-/m0/s1

AuxInfo 1/1/N:1,2,6,3,4,5,12,13,14,7,8,10,9,11/E:(11,12)(13,14)/F:1,2,6,3,4,5,12,13,14,7,10,8,11,9/rA:17cCCCCCCOOOOOClClClHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;1,0,0;-1.5,-.866,0;-.866,2.2321,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;

Duplicates ChEBI19297_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.sdf

Formula	C₆H₃Cl₃O₅
MW	261.45
InChIKey	ADCWUQBAGPEBME-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
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	0.72
logP	1.0213
PSA	91.67
MR	48.6136
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.55571
PM7_Total_Energy_ev	-3054.35777
PM7_Electronic_Energy_ev	-14994.73062
PM7_Dipole_Debye	3.39016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	219.94
PM7_COSMO_Volue_cubic_ang	240.38
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-6.4105
PM7_Electronigativity_ev	6.4105
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	4.5757165404743345
OPENEYE_Name	(~{Z},5~{S})-2,3,5-trichloro-4-oxo-hex-2-enedioic acid
SMILES	C(=C(C(=O)O)Cl)(C(=O)C(C(=O)O)Cl)Cl
Canonical_SMILES	Cl[C@@H](C(=O)/C(=C(C(=O)O)/Cl)/Cl)C(=O)O
InChI	1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-/t3-/m0/s1
AuxInfo	1/1/N:1,2,6,3,4,5,12,13,14,7,8,10,9,11/E:(11,12)(13,14)/F:1,2,6,3,4,5,12,13,14,7,10,8,11,9/rA:17cCCCCCCOOOOOClClClHHH/rB:w1;s1;s2;;s3s5;d3;d4;d5;s4;s5;s1;s2;s6;s6;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-.5,-2.5981,0;0,3.4641,0;1,0,0;-1.5,-.866,0;-.866,2.2321,0;.433,1.4821,0;-.25,-3.0311,0;.25,3.8971,0;
Duplicates	ChEBI19297_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t0.sdf