CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01494_m1 (1693)

Formula C₂H₃Cl₃O₂

MW 165.4

InChIKey RNFNDJAIBTYOQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.6673

PSA 40.46

MR 28.4776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.79297

PM7_Total_Energy_ev -1677.21542

PM7_Electronic_Energy_ev -5991.30476

PM7_Dipole_Debye 4.27257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.408

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 151.15

PM7_COSMO_Volue_cubic_ang 150.8

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 11.408

PM7_Energy_Gap_ev 10.474

PM7_Global_Hardness_ev 5.237

PM7_Global_Softness_ev 0.19094901661256444

PM7_Chemical_Potential_ev -6.171

PM7_Electronigativity_ev 6.171

PM7_Back_Donation_Energy_ev -1.30925

PM7_Electrophilicity_ev 3.6357877601680353

OPENEYE_Name 2,2,2-trichloroethane-1,1-diol

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

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

InChI 1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

InChI_3D 1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

AuxInfo 1/0/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/rA:10nCCOOClClClHHH/rB:s1;s1;s1;s2;s2;s2;s1;s3;s4;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,0,0;-.5,0,0;-.433,-1.25,0;-.433,1.25,0;

Duplicates DB01494_m1;DB01495_m2;DB01495_m3;DB01563;DB13402_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.sdf

Formula	C₂H₃Cl₃O₂
MW	165.4
InChIKey	RNFNDJAIBTYOQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.6673
PSA	40.46
MR	28.4776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.79297
PM7_Total_Energy_ev	-1677.21542
PM7_Electronic_Energy_ev	-5991.30476
PM7_Dipole_Debye	4.27257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.408
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	151.15
PM7_COSMO_Volue_cubic_ang	150.8
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	11.408
PM7_Energy_Gap_ev	10.474
PM7_Global_Hardness_ev	5.237
PM7_Global_Softness_ev	0.19094901661256444
PM7_Chemical_Potential_ev	-6.171
PM7_Electronigativity_ev	6.171
PM7_Back_Donation_Energy_ev	-1.30925
PM7_Electrophilicity_ev	3.6357877601680353
OPENEYE_Name	2,2,2-trichloroethane-1,1-diol
SMILES	C(C(Cl)(Cl)Cl)(O)O
Canonical_SMILES	OC(C(Cl)(Cl)Cl)O
InChI	1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChI_3D	1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
AuxInfo	1/0/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/rA:10nCCOOClClClHHH/rB:s1;s1;s1;s2;s2;s2;s1;s3;s4;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,0,0;-.5,0,0;-.433,-1.25,0;-.433,1.25,0;
Duplicates	DB01494_m1;DB01495_m2;DB01495_m3;DB01563;DB13402_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m1.sdf