CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102691 (2820)

Formula C₁₁H₂₅O₅P

MW 268.29

InChIKey WKPXMGJOGYEGNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.0417

PSA 63.8

MR 67.9945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.21879

PM7_Total_Energy_ev -3342.51183

PM7_Electronic_Energy_ev -21872.54942

PM7_Dipole_Debye 5.83289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 322.53

PM7_COSMO_Volue_cubic_ang 344.34

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.1632363093350246

OPENEYE_Name 3-diethoxyphosphoryl-1,1-diethoxy-propane

SMILES CCOC(CCP(=O)(OCC)OCC)OCC

Canonical_SMILES CCOC(CCP(=O)(OCC)OCC)OCC

InChI 1/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3

InChI_3D 1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,6,7,8,9,5,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/rA:42nCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s5;;s6s11;s7s11;s8;s9;s10d12s15s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;5,1,0;5,-2,0;2,-5,0;2,0,0;0,1,0;4,1,0;4,-2,0;2,-4,0;2,-1,0;2,1,0;1,-2,0;1,1,0;3,1,0;3,-2,0;2,-3,0;2,-2,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;5,-1.5,0;5,-2.5,0;5.5,-2,0;1.5,-5,0;2.5,-5,0;2,-5.5,0;1.5,0,0;2.5,0,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;4,-1.5,0;4,-2.5,0;2.5,-4,0;1.5,-4,0;1.5,-1,0;2.5,-1,0;2,1.5,0;

Duplicates CHEMBL102691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.sdf

Formula	C₁₁H₂₅O₅P
MW	268.29
InChIKey	WKPXMGJOGYEGNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.0417
PSA	63.8
MR	67.9945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.21879
PM7_Total_Energy_ev	-3342.51183
PM7_Electronic_Energy_ev	-21872.54942
PM7_Dipole_Debye	5.83289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	322.53
PM7_COSMO_Volue_cubic_ang	344.34
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.1632363093350246
OPENEYE_Name	3-diethoxyphosphoryl-1,1-diethoxy-propane
SMILES	CCOC(CCP(=O)(OCC)OCC)OCC
Canonical_SMILES	CCOC(CCP(=O)(OCC)OCC)OCC
InChI	1/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
InChI_3D	1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,6,7,8,9,5,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/rA:42nCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s5;;s6s11;s7s11;s8;s9;s10d12s15s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;5,1,0;5,-2,0;2,-5,0;2,0,0;0,1,0;4,1,0;4,-2,0;2,-4,0;2,-1,0;2,1,0;1,-2,0;1,1,0;3,1,0;3,-2,0;2,-3,0;2,-2,0;.5,0,0;0,-.5,0;-.5,0,0;5,1.5,0;5,.5,0;5.5,1,0;5,-1.5,0;5,-2.5,0;5.5,-2,0;1.5,-5,0;2.5,-5,0;2,-5.5,0;1.5,0,0;2.5,0,0;0,1.5,0;-.5,1,0;4,.5,0;4,1.5,0;4,-1.5,0;4,-2.5,0;2.5,-4,0;1.5,-4,0;1.5,-1,0;2.5,-1,0;2,1.5,0;
Duplicates	CHEMBL102691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102691.sdf