CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03347 (3632)

Formula C₆H₁₅O₄P

MW 182.16

InChIKey DQWPFSLDHJDLRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.204

PSA 54.57

MR 42.8745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.339

PM7_Total_Energy_ev -2298.91614

PM7_Electronic_Energy_ev -11569.28482

PM7_Dipole_Debye 3.1646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 219.32

PM7_COSMO_Volue_cubic_ang 219.59

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 2.5995768021793797

OPENEYE_Name triethyl phosphate

SMILES CCOP(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(OCC)OCC

InChI 1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

InChI_3D 1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(8,9,10)/rA:26nCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s6;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;5,1,0;2,4,0;0,1,0;4,1,0;2,3,0;2,0,0;1,1,0;3,1,0;2,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;1.5,4,0;2.5,4,0;2,4.5,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2.5,3,0;1.5,3,0;

Duplicates DB03347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.sdf

Formula	C₆H₁₅O₄P
MW	182.16
InChIKey	DQWPFSLDHJDLRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.204
PSA	54.57
MR	42.8745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.339
PM7_Total_Energy_ev	-2298.91614
PM7_Electronic_Energy_ev	-11569.28482
PM7_Dipole_Debye	3.1646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	219.32
PM7_COSMO_Volue_cubic_ang	219.59
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	2.5995768021793797
OPENEYE_Name	triethyl phosphate
SMILES	CCOP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(OCC)OCC
InChI	1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
InChI_3D	1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(8,9,10)/rA:26nCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s4;s5;s6;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;5,1,0;2,4,0;0,1,0;4,1,0;2,3,0;2,0,0;1,1,0;3,1,0;2,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;1.5,4,0;2.5,4,0;2,4.5,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;2.5,3,0;1.5,3,0;
Duplicates	DB03347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03347.sdf