CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07103 (6464)

Formula C₉H₁₂O₃P

MW 199.17

InChIKey SATOOOGJLDLPLZ-NEDHINNINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.8408

PSA 70

MR 52.8703

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.52693

PM7_Total_Energy_ev -2331.77505

PM7_Electronic_Energy_ev -11762.74887

PM7_Dipole_Debye 18.52896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.479

PM7_LUMO_Energy_ev 2.415

PM7_COSMO_Area_square_ang 229.4

PM7_COSMO_Volue_cubic_ang 232.6

PM7_Electron_Affinity_ev -2.415

PM7_Ionization_Energy_ev 4.479

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -1.032

PM7_Electronigativity_ev 1.032

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 0.15448563968668408

OPENEYE_Name 2-(4-methylphenoxy)ethylphosphinate

SMILES c1cc(ccc1C)OCCP(=O)[O-]

Canonical_SMILES Cc1ccc(cc1)OCC[P@H](=O)O

InChI 1/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1/fC9H12O3P/q-1

InChI_3D 1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)

AuxInfo 1/1/N:7,1,2,3,4,8,9,5,6,10,11,12,13/E:(2,3)(4,5)(10,11)/F:m/E:m/CRV:13.5/rA:25cCCCCCCCCCO-OOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s6s8;s9s10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.0981,3.6444,0;-2.0981,5.3764,0;0,3.0104,0;-2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,4.7604,0;

Duplicates DB07103

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.sdf

Formula	C₉H₁₂O₃P
MW	199.17
InChIKey	SATOOOGJLDLPLZ-NEDHINNINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.8408
PSA	70
MR	52.8703
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.52693
PM7_Total_Energy_ev	-2331.77505
PM7_Electronic_Energy_ev	-11762.74887
PM7_Dipole_Debye	18.52896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.479
PM7_LUMO_Energy_ev	2.415
PM7_COSMO_Area_square_ang	229.4
PM7_COSMO_Volue_cubic_ang	232.6
PM7_Electron_Affinity_ev	-2.415
PM7_Ionization_Energy_ev	4.479
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-1.032
PM7_Electronigativity_ev	1.032
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	0.15448563968668408
OPENEYE_Name	2-(4-methylphenoxy)ethylphosphinate
SMILES	c1cc(ccc1C)OCCP(=O)[O-]
Canonical_SMILES	Cc1ccc(cc1)OCC[P@H](=O)O
InChI	1/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1/fC9H12O3P/q-1
InChI_3D	1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)
AuxInfo	1/1/N:7,1,2,3,4,8,9,5,6,10,11,12,13/E:(2,3)(4,5)(10,11)/F:m/E:m/CRV:13.5/rA:25cCCCCCCCCCO-OOPHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s6s8;s9s10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.0981,3.6444,0;-2.0981,5.3764,0;0,3.0104,0;-2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,4.7604,0;
Duplicates	DB07103
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07103.sdf