CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19297_s0_t1 (7106)

Formula C₆HCl₃O₅

MW 259.43

InChIKey PRVPOZNRGXOFHS-DULOSJEONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

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 2.49

logP 1.8532

PSA 94.83

MR 49.5114

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.02769

PM7_Total_Energy_ev -3029.18305

PM7_Electronic_Energy_ev -14272.25142

PM7_Dipole_Debye 11.02815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.824

PM7_LUMO_Energy_ev 5.858

PM7_COSMO_Area_square_ang 220.01

PM7_COSMO_Volue_cubic_ang 237.64

PM7_Electron_Affinity_ev -5.858

PM7_Ionization_Energy_ev 2.824

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev 1.517

PM7_Electronigativity_ev -1.517

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 0.2650643860861553

OPENEYE_Name (2~{Z},4~{E})-2,3,5-trichloro-4-hydroxy-hexa-2,4-dienedioate

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

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

InChI 1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h10H,(H,11,12)(H,13,14)/p-2/fC6HCl3O5/q-2

InChI_3D 1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h10H,(H,11,12)(H,13,14)/b2-1-,4-3+

AuxInfo 1/1/N:1,2,6,3,4,5,12,13,14,7,8,10,9,11/E:(11,12)(13,14)/F:m/E:m/rA:15nCCCCCCOOOO-O-ClClClH/rB:w1;s1;s2;;w3s5;s3;d4;d5;s4;s5;s1;s2;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,1.7321,0;1,0,0;-1.5,-.866,0;-2,0,0;-.25,2.1651,0;

Duplicates ChEBI19297_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.sdf

Formula	C₆HCl₃O₅
MW	259.43
InChIKey	PRVPOZNRGXOFHS-DULOSJEONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
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	2.49
logP	1.8532
PSA	94.83
MR	49.5114
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.02769
PM7_Total_Energy_ev	-3029.18305
PM7_Electronic_Energy_ev	-14272.25142
PM7_Dipole_Debye	11.02815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.824
PM7_LUMO_Energy_ev	5.858
PM7_COSMO_Area_square_ang	220.01
PM7_COSMO_Volue_cubic_ang	237.64
PM7_Electron_Affinity_ev	-5.858
PM7_Ionization_Energy_ev	2.824
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	1.517
PM7_Electronigativity_ev	-1.517
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	0.2650643860861553
OPENEYE_Name	(2~{Z},4~{E})-2,3,5-trichloro-4-hydroxy-hexa-2,4-dienedioate
SMILES	C(=C(C(=O)[O-])Cl)(C(=C(C(=O)[O-])Cl)O)Cl
Canonical_SMILES	Cl/C(=C(C(=C(/C(=O)O)Cl)Cl)/O)/C(=O)O
InChI	1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h10H,(H,11,12)(H,13,14)/p-2/fC6HCl3O5/q-2
InChI_3D	1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h10H,(H,11,12)(H,13,14)/b2-1-,4-3+
AuxInfo	1/1/N:1,2,6,3,4,5,12,13,14,7,8,10,9,11/E:(11,12)(13,14)/F:m/E:m/rA:15nCCCCCCOOOO-O-ClClClH/rB:w1;s1;s2;;w3s5;s3;d4;d5;s4;s5;s1;s2;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,1.7321,0;1,0,0;-1.5,-.866,0;-2,0,0;-.25,2.1651,0;
Duplicates	ChEBI19297_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19297_s0_t1.sdf