CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11379_s0 (9145)

Formula C₈H₁₄Cl₃O₅P

MW 327.53

InChIKey BKAQXYNWONVOAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.5119

PSA 71.64

MR 67.1145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.7418

PM7_Total_Energy_ev -3626.19469

PM7_Electronic_Energy_ev -22528.19321

PM7_Dipole_Debye 2.94653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 282.72

PM7_COSMO_Volue_cubic_ang 336.7

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 3.1045546234561154

OPENEYE_Name [(1~{R})-2,2,2-trichloro-1-dimethoxyphosphoryl-ethyl] butanoate

SMILES C(=O)(CCC)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

Canonical_SMILES CCCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl

InChI 1/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3

InChI_3D 1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:2,3,4,6,5,1,7,8,15,16,17,9,10,12,13,11,14/E:(2,3)(9,10,11)(14,15)/rA:31cCCCCCCCCOOOOOPClClClHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;d1;;s1s7;s3;s4;s7d10s12s13;s8;s8;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.5,-2.5981,0;-1.5,3.866,0;.5,1.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-2.5,1.866,0;-.5,.866,0;-1.5,2.866,0;-.5,1.866,0;-1.5,1.866,0;-2.5,1.866,0;-2.5,-.134,0;-3.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;.5,1.366,0;.5,2.366,0;1,1.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;

Duplicates DB11379_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.sdf

Formula	C₈H₁₄Cl₃O₅P
MW	327.53
InChIKey	BKAQXYNWONVOAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.5119
PSA	71.64
MR	67.1145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.7418
PM7_Total_Energy_ev	-3626.19469
PM7_Electronic_Energy_ev	-22528.19321
PM7_Dipole_Debye	2.94653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	282.72
PM7_COSMO_Volue_cubic_ang	336.7
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	3.1045546234561154
OPENEYE_Name	[(1~{R})-2,2,2-trichloro-1-dimethoxyphosphoryl-ethyl] butanoate
SMILES	C(=O)(CCC)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
Canonical_SMILES	CCCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl
InChI	1/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3
InChI_3D	1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:2,3,4,6,5,1,7,8,15,16,17,9,10,12,13,11,14/E:(2,3)(9,10,11)(14,15)/rA:31cCCCCCCCCOOOOOPClClClHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;d1;;s1s7;s3;s4;s7d10s12s13;s8;s8;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.5,-2.5981,0;-1.5,3.866,0;.5,1.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-2.5,1.866,0;-.5,.866,0;-1.5,2.866,0;-.5,1.866,0;-1.5,1.866,0;-2.5,1.866,0;-2.5,-.134,0;-3.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;.5,1.366,0;.5,2.366,0;1,1.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;
Duplicates	DB11379_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11379_s0.sdf