CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06753 (6084)

Formula C₂H₄Cl₃O₄P

MW 229.38

InChIKey YYQRGCZGSFRBAM-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.4659

PSA 76.57

MR 38.2261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.10467

PM7_Total_Energy_ev -2460.38024

PM7_Electronic_Energy_ev -9977.97092

PM7_Dipole_Debye 2.48435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 190.73

PM7_COSMO_Volue_cubic_ang 199.02

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -5.8305

PM7_Electronigativity_ev 5.8305

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 3.5840516868740115

OPENEYE_Name 2,2,2-trichloroethyl dihydrogen phosphate

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

Canonical_SMILES ClC(COP(=O)(O)O)(Cl)Cl

InChI 1/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)

AuxInfo 1/1/N:1,2,8,9,10,3,4,5,6,7/E:(3,4,5)(6,7,8)/F:1,2,8,9,10,4,5,3,6,7/E:(3,4,5)(6,7)/rA:14nCCOOOOPClClClHHHH/rB:s1;;;;s1;d3s4s5s6;s2;s2;s2;s1;s1;s4;s5;/rC:;1,0,0;-3,0,0;-2,1,0;-2,-1,0;-1,0,0;-2,0,0;1,1,0;1,-1,0;2,0,0;0,-.5,0;0,.5,0;-2.433,1.25,0;-1.567,-1.25,0;

Duplicates DB06753

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.sdf

Formula	C₂H₄Cl₃O₄P
MW	229.38
InChIKey	YYQRGCZGSFRBAM-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.4659
PSA	76.57
MR	38.2261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.10467
PM7_Total_Energy_ev	-2460.38024
PM7_Electronic_Energy_ev	-9977.97092
PM7_Dipole_Debye	2.48435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	190.73
PM7_COSMO_Volue_cubic_ang	199.02
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-5.8305
PM7_Electronigativity_ev	5.8305
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	3.5840516868740115
OPENEYE_Name	2,2,2-trichloroethyl dihydrogen phosphate
SMILES	C(C(Cl)(Cl)Cl)OP(=O)(O)O
Canonical_SMILES	ClC(COP(=O)(O)O)(Cl)Cl
InChI	1/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
AuxInfo	1/1/N:1,2,8,9,10,3,4,5,6,7/E:(3,4,5)(6,7,8)/F:1,2,8,9,10,4,5,3,6,7/E:(3,4,5)(6,7)/rA:14nCCOOOOPClClClHHHH/rB:s1;;;;s1;d3s4s5s6;s2;s2;s2;s1;s1;s4;s5;/rC:;1,0,0;-3,0,0;-2,1,0;-2,-1,0;-1,0,0;-2,0,0;1,1,0;1,-1,0;2,0,0;0,-.5,0;0,.5,0;-2.433,1.25,0;-1.567,-1.25,0;
Duplicates	DB06753
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06753.sdf