CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105079 (5276)

Formula C₁₀H₂₃O₅P

MW 254.26

InChIKey LUQYELQXRPNKRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

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 2.12

logP 2.6516

PSA 63.8

MR 63.1875

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.29717

PM7_Total_Energy_ev -3192.47333

PM7_Electronic_Energy_ev -20861.55042

PM7_Dipole_Debye 5.0605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 287.71

PM7_COSMO_Volue_cubic_ang 320.79

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 9.623

PM7_Global_Hardness_ev 4.8115

PM7_Global_Softness_ev 0.20783539436766083

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.202875

PM7_Electrophilicity_ev 2.022376831549413

OPENEYE_Name 2-diethoxyphosphoryl-1,1-diethoxy-ethane

SMILES CCOC(CP(=O)(OCC)OCC)OCC

Canonical_SMILES CCOC(CP(=O)(OCC)OCC)OCC

InChI 1/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3

InChI_3D 1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/rA:39nCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;;s5s10;s6s10;s7;s8;s9d11s14s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,5,0;2,0,0;5,3,0;0,1,0;0,5,0;2,1,0;4,3,0;1,3,0;0,3,0;2,4,0;0,2,0;0,4,0;2,2,0;3,3,0;2,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;1.5,0,0;2.5,0,0;2,-.5,0;5,3.5,0;5,2.5,0;5.5,3,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;1.5,1,0;2.5,1,0;4,2.5,0;4,3.5,0;1,3.5,0;1,2.5,0;-.5,3,0;

Duplicates CHEMBL105079

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.sdf

Formula	C₁₀H₂₃O₅P
MW	254.26
InChIKey	LUQYELQXRPNKRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
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	2.12
logP	2.6516
PSA	63.8
MR	63.1875
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.29717
PM7_Total_Energy_ev	-3192.47333
PM7_Electronic_Energy_ev	-20861.55042
PM7_Dipole_Debye	5.0605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	287.71
PM7_COSMO_Volue_cubic_ang	320.79
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	9.623
PM7_Global_Hardness_ev	4.8115
PM7_Global_Softness_ev	0.20783539436766083
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.202875
PM7_Electrophilicity_ev	2.022376831549413
OPENEYE_Name	2-diethoxyphosphoryl-1,1-diethoxy-ethane
SMILES	CCOC(CP(=O)(OCC)OCC)OCC
Canonical_SMILES	CCOC(CP(=O)(OCC)OCC)OCC
InChI	1/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
InChI_3D	1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/rA:39nCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;;s5s10;s6s10;s7;s8;s9d11s14s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,5,0;2,0,0;5,3,0;0,1,0;0,5,0;2,1,0;4,3,0;1,3,0;0,3,0;2,4,0;0,2,0;0,4,0;2,2,0;3,3,0;2,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,4.5,0;1.5,5,0;1.5,0,0;2.5,0,0;2,-.5,0;5,3.5,0;5,2.5,0;5.5,3,0;-.5,1,0;.5,1,0;-.5,5,0;0,5.5,0;1.5,1,0;2.5,1,0;4,2.5,0;4,3.5,0;1,3.5,0;1,2.5,0;-.5,3,0;
Duplicates	CHEMBL105079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105079.sdf