CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109374 (10063)

Formula C₁₂H₂₈O₆P₂

MW 330.3

InChIKey GDVYZALIQPJMRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

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 4.16

logP 4.6448

PSA 90.68

MR 81.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.45622

PM7_Total_Energy_ev -3978.22714

PM7_Electronic_Energy_ev -29386.60999

PM7_Dipole_Debye 2.24674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 341.68

PM7_COSMO_Volue_cubic_ang 408.94

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.067008891780525

OPENEYE_Name 1,1-bis(diethoxyphosphoryl)butane

SMILES CCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

InChI 1/C12H28O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h12H,6-11H2,1-5H3

InChI_3D 1S/C12H28O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h12H,6-11H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15,16,17,18,19,20/E:(2,3,4,5)(7,8,9,10)(13,14)(15,16,17,18)(19,20)/rA:48nCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3;s4;s5;s7;;;s8;s9;s10;s11;s12d13s15s16;s12d14s17s18;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;s11;s12;/rC:;2,5,0;4,3,0;-3,4,0;-1,6,0;0,1,0;0,2,0;1,5,0;3,3,0;-2,4,0;0,6,0;0,3,0;1,2,0;1,4,0;1,4,0;2,3,0;-1,4,0;0,5,0;1,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;2,4.5,0;2,5.5,0;2.5,5,0;4,2.5,0;4,3.5,0;4.5,3,0;-3,4.5,0;-3,3.5,0;-3.5,4,0;-1,6.5,0;-1,5.5,0;-1.5,6,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,5,0;1,5.5,0;3,3.5,0;3,2.5,0;-2,3.5,0;-2,4.5,0;.5,6,0;0,6.5,0;-.5,3,0;

Duplicates CHEMBL109374

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.sdf

Formula	C₁₂H₂₈O₆P₂
MW	330.3
InChIKey	GDVYZALIQPJMRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
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	4.16
logP	4.6448
PSA	90.68
MR	81.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.45622
PM7_Total_Energy_ev	-3978.22714
PM7_Electronic_Energy_ev	-29386.60999
PM7_Dipole_Debye	2.24674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	341.68
PM7_COSMO_Volue_cubic_ang	408.94
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.067008891780525
OPENEYE_Name	1,1-bis(diethoxyphosphoryl)butane
SMILES	CCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChI	1/C12H28O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h12H,6-11H2,1-5H3
InChI_3D	1S/C12H28O6P2/c1-6-11-12(19(13,15-7-2)16-8-3)20(14,17-9-4)18-10-5/h12H,6-11H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15,16,17,18,19,20/E:(2,3,4,5)(7,8,9,10)(13,14)(15,16,17,18)(19,20)/rA:48nCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3;s4;s5;s7;;;s8;s9;s10;s11;s12d13s15s16;s12d14s17s18;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;s11;s12;/rC:;2,5,0;4,3,0;-3,4,0;-1,6,0;0,1,0;0,2,0;1,5,0;3,3,0;-2,4,0;0,6,0;0,3,0;1,2,0;1,4,0;1,4,0;2,3,0;-1,4,0;0,5,0;1,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;2,4.5,0;2,5.5,0;2.5,5,0;4,2.5,0;4,3.5,0;4.5,3,0;-3,4.5,0;-3,3.5,0;-3.5,4,0;-1,6.5,0;-1,5.5,0;-1.5,6,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,5,0;1,5.5,0;3,3.5,0;3,2.5,0;-2,3.5,0;-2,4.5,0;.5,6,0;0,6.5,0;-.5,3,0;
Duplicates	CHEMBL109374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109374.sdf