CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4524 (1800)

Formula C₁₀H₁₅O₄P

MW 230.2

InChIKey DHTQKXHLXVUBCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

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 2.76

logP 3.2465

PSA 54.57

MR 58.1885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.49405

PM7_Total_Energy_ev -2789.73794

PM7_Electronic_Energy_ev -16063.5697

PM7_Dipole_Debye 3.50575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 256.64

PM7_COSMO_Volue_cubic_ang 271.86

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.841843888070692

OPENEYE_Name diethyl phenyl phosphate

SMILES c1ccc(cc1)OP(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(Oc1ccccc1)OCC

InChI 1/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI_3D 1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,13,14,12,15/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:30nCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6;s9;s10;d11s12s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;.634,6.1085,0;-2.5981,4.5104,0;.134,5.2425,0;-1.366,2.6444,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;

Duplicates ChEBI4524

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.sdf

Formula	C₁₀H₁₅O₄P
MW	230.2
InChIKey	DHTQKXHLXVUBCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
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	2.76
logP	3.2465
PSA	54.57
MR	58.1885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.49405
PM7_Total_Energy_ev	-2789.73794
PM7_Electronic_Energy_ev	-16063.5697
PM7_Dipole_Debye	3.50575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	256.64
PM7_COSMO_Volue_cubic_ang	271.86
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.841843888070692
OPENEYE_Name	diethyl phenyl phosphate
SMILES	c1ccc(cc1)OP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(Oc1ccccc1)OCC
InChI	1/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChI_3D	1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,13,14,12,15/E:(1,2)(3,4)(6,7)(8,9)(12,13)/rA:30nCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6;s9;s10;d11s12s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.0104,0;.634,6.1085,0;-2.5981,4.5104,0;.134,5.2425,0;-1.366,2.6444,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;
Duplicates	ChEBI4524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4524.sdf