CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08658 (8281)

Formula C₆H₁₆NO₃P

MW 181.17

InChIKey DUNFIZRDIMDMIH-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.4651

PSA 59.58

MR 44.7623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.66669

PM7_Total_Energy_ev -2202.82574

PM7_Electronic_Energy_ev -11693.34662

PM7_Dipole_Debye 3.17166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev 0.427

PM7_COSMO_Area_square_ang 207.03

PM7_COSMO_Volue_cubic_ang 223.35

PM7_Electron_Affinity_ev -0.427

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -3.9865

PM7_Electronigativity_ev 3.9865

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 1.8004058287073752

OPENEYE_Name ethoxy-~{N},~{N}-diethyl-phosphonamidic acid

SMILES CCN(CC)P(=O)(O)OCC

Canonical_SMILES CCO[P@](=O)(N(CC)CC)O

InChI 1/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(4,5)(8,9)/F:1,2,3,4,5,6,7,9,8,10,11/E:(1,2)(4,5)/rA:27cCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;;;s6;s7d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.7321,3,0;3.0981,2.634,0;0,1,0;-.866,2.5,0;2.5981,3.5,0;0,2,0;.366,3.366,0;1.366,1.634,0;1.7321,3,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;3.5311,2.884,0;2.6651,2.384,0;3.3481,2.201,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;3.0311,3.75,0;2.3481,3.933,0;1.866,1.634,0;

Duplicates DB08658

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.sdf

Formula	C₆H₁₆NO₃P
MW	181.17
InChIKey	DUNFIZRDIMDMIH-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.4651
PSA	59.58
MR	44.7623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.66669
PM7_Total_Energy_ev	-2202.82574
PM7_Electronic_Energy_ev	-11693.34662
PM7_Dipole_Debye	3.17166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	0.427
PM7_COSMO_Area_square_ang	207.03
PM7_COSMO_Volue_cubic_ang	223.35
PM7_Electron_Affinity_ev	-0.427
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-3.9865
PM7_Electronigativity_ev	3.9865
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	1.8004058287073752
OPENEYE_Name	ethoxy-~{N},~{N}-diethyl-phosphonamidic acid
SMILES	CCN(CC)P(=O)(O)OCC
Canonical_SMILES	CCO[P@](=O)(N(CC)CC)O
InChI	1/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(4,5)(8,9)/F:1,2,3,4,5,6,7,9,8,10,11/E:(1,2)(4,5)/rA:27cCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;;;s6;s7d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.7321,3,0;3.0981,2.634,0;0,1,0;-.866,2.5,0;2.5981,3.5,0;0,2,0;.366,3.366,0;1.366,1.634,0;1.7321,3,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;3.5311,2.884,0;2.6651,2.384,0;3.3481,2.201,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;3.0311,3.75,0;2.3481,3.933,0;1.866,1.634,0;
Duplicates	DB08658
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08658.sdf