CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30956 (9008)

Formula C₂HCl₃O₂

MW 163.39

InChIKey YNJBWRMUSHSURL-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.4412

PSA 37.3

MR 27.9258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.60028

PM7_Total_Energy_ev -1650.38507

PM7_Electronic_Energy_ev -5573.56848

PM7_Dipole_Debye 1.15189

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 145

PM7_COSMO_Volue_cubic_ang 141.8

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 10.372

PM7_Global_Hardness_ev 5.186

PM7_Global_Softness_ev 0.19282684149633628

PM7_Chemical_Potential_ev -6.432

PM7_Electronigativity_ev 6.432

PM7_Back_Donation_Energy_ev -1.2965

PM7_Electrophilicity_ev 3.988683378326263

OPENEYE_Name 2,2,2-trichloroacetic acid

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

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

InChI 1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H

InChI_3D 1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

AuxInfo 1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:1,2,5,6,7,4,3/E:(3,4,5)/rA:8nCCOOClClClH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.25,1.299,0;

Duplicates ChEBI30956;ChEBI82210_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.sdf

Formula	C₂HCl₃O₂
MW	163.39
InChIKey	YNJBWRMUSHSURL-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.4412
PSA	37.3
MR	27.9258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.60028
PM7_Total_Energy_ev	-1650.38507
PM7_Electronic_Energy_ev	-5573.56848
PM7_Dipole_Debye	1.15189
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	145
PM7_COSMO_Volue_cubic_ang	141.8
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	10.372
PM7_Global_Hardness_ev	5.186
PM7_Global_Softness_ev	0.19282684149633628
PM7_Chemical_Potential_ev	-6.432
PM7_Electronigativity_ev	6.432
PM7_Back_Donation_Energy_ev	-1.2965
PM7_Electrophilicity_ev	3.988683378326263
OPENEYE_Name	2,2,2-trichloroacetic acid
SMILES	C(=O)(C(Cl)(Cl)Cl)O
Canonical_SMILES	OC(=O)C(Cl)(Cl)Cl
InChI	1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H
InChI_3D	1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
AuxInfo	1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:1,2,5,6,7,4,3/E:(3,4,5)/rA:8nCCOOClClClH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.25,1.299,0;
Duplicates	ChEBI30956;ChEBI82210_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30956.sdf