CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111531 (12570)

Formula C₁₁H₂₆O₆P₂

MW 316.27

InChIKey RBRDWBFEYYXRNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.2547

PSA 90.68

MR 76.658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.49034

PM7_Total_Energy_ev -3828.24613

PM7_Electronic_Energy_ev -27169.92675

PM7_Dipole_Debye 3.79367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 317.83

PM7_COSMO_Volue_cubic_ang 385.15

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.030252086454098

OPENEYE_Name 1,1-bis(diethoxyphosphoryl)propane

SMILES CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

InChI 1/C11H26O6P2/c1-6-11(18(12,14-7-2)15-8-3)19(13,16-9-4)17-10-5/h11H,6-10H2,1-5H3

InChI_3D 1S/C11H26O6P2/c1-6-11(18(12,14-7-2)15-8-3)19(13,16-9-4)17-10-5/h11H,6-10H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3,4,5)(7,8,9,10)(12,13)(14,15,16,17)(18,19)/rA:45nCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s6;;;s7;s8;s9;s10;s11d12s14s15;s11d13s16s17;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2,2,0;1,5,0;5,1,0;2,-2,0;0,1,0;-1,2,0;1,4,0;4,1,0;2,-1,0;1,1,0;2,2,0;2,2,0;0,2,0;1,3,0;3,1,0;2,0,0;1,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;1.5,5,0;.5,5,0;1,5.5,0;5,1.5,0;5,.5,0;5.5,1,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;0,1.5,0;-.5,1,0;-1,1.5,0;-1,2.5,0;.5,4,0;1.5,4,0;4,.5,0;4,1.5,0;1.5,-1,0;2.5,-1,0;1,.5,0;

Duplicates CHEMBL111531

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.sdf

Formula	C₁₁H₂₆O₆P₂
MW	316.27
InChIKey	RBRDWBFEYYXRNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.2547
PSA	90.68
MR	76.658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.49034
PM7_Total_Energy_ev	-3828.24613
PM7_Electronic_Energy_ev	-27169.92675
PM7_Dipole_Debye	3.79367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	317.83
PM7_COSMO_Volue_cubic_ang	385.15
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.030252086454098
OPENEYE_Name	1,1-bis(diethoxyphosphoryl)propane
SMILES	CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChI	1/C11H26O6P2/c1-6-11(18(12,14-7-2)15-8-3)19(13,16-9-4)17-10-5/h11H,6-10H2,1-5H3
InChI_3D	1S/C11H26O6P2/c1-6-11(18(12,14-7-2)15-8-3)19(13,16-9-4)17-10-5/h11H,6-10H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3,4,5)(7,8,9,10)(12,13)(14,15,16,17)(18,19)/rA:45nCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s6;;;s7;s8;s9;s10;s11d12s14s15;s11d13s16s17;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2,2,0;1,5,0;5,1,0;2,-2,0;0,1,0;-1,2,0;1,4,0;4,1,0;2,-1,0;1,1,0;2,2,0;2,2,0;0,2,0;1,3,0;3,1,0;2,0,0;1,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;1.5,5,0;.5,5,0;1,5.5,0;5,1.5,0;5,.5,0;5.5,1,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;0,1.5,0;-.5,1,0;-1,1.5,0;-1,2.5,0;.5,4,0;1.5,4,0;4,.5,0;4,1.5,0;1.5,-1,0;2.5,-1,0;1,.5,0;
Duplicates	CHEMBL111531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111531.sdf