CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04321 (4630)

Formula C₈H₁₉O₃P

MW 194.21

InChIKey XPLOQMVUXWZLET-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.7886

PSA 56.34

MR 51.4803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.64351

PM7_Total_Energy_ev -2303.58556

PM7_Electronic_Energy_ev -12324.02373

PM7_Dipole_Debye 3.96463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 246.94

PM7_COSMO_Volue_cubic_ang 251.86

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 9.962

PM7_Global_Hardness_ev 4.981

PM7_Global_Softness_ev 0.2007628990162618

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -1.24525

PM7_Electrophilicity_ev 2.1565172656093154

OPENEYE_Name ethoxy(hexyl)phosphinic acid

SMILES CCCCCCP(=O)(O)OCC

Canonical_SMILES CCCCCC[P@@](=O)(OCC)O

InChI 1/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,10,11,12/E:(9,10)/F:1,2,3,7,4,5,6,8,10,9,11,12/rA:31cCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;;;s7;s8d9s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-5,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-4,4,0;-1,4,0;-2,3,0;-2,5,0;-3,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-4,4.5,0;-4,3.5,0;-1,3.5,0;-1,4.5,0;-2.433,5.25,0;

Duplicates DB04321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.sdf

Formula	C₈H₁₉O₃P
MW	194.21
InChIKey	XPLOQMVUXWZLET-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.7886
PSA	56.34
MR	51.4803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.64351
PM7_Total_Energy_ev	-2303.58556
PM7_Electronic_Energy_ev	-12324.02373
PM7_Dipole_Debye	3.96463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	246.94
PM7_COSMO_Volue_cubic_ang	251.86
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	9.962
PM7_Global_Hardness_ev	4.981
PM7_Global_Softness_ev	0.2007628990162618
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-1.24525
PM7_Electrophilicity_ev	2.1565172656093154
OPENEYE_Name	ethoxy(hexyl)phosphinic acid
SMILES	CCCCCCP(=O)(O)OCC
Canonical_SMILES	CCCCCC[P@@](=O)(OCC)O
InChI	1/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,10,11,12/E:(9,10)/F:1,2,3,7,4,5,6,8,10,9,11,12/rA:31cCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2;s6;;;s7;s8d9s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-5,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-4,4,0;-1,4,0;-2,3,0;-2,5,0;-3,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-4,4.5,0;-4,3.5,0;-1,3.5,0;-1,4.5,0;-2.433,5.25,0;
Duplicates	DB04321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04321.sdf