CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108891 (9514)

Formula C₁₄H₃₂O₆P₂

MW 358.35

InChIKey ZVNFRYCDXYEINX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.15

logP 5.425

PSA 90.68

MR 91.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.40816

PM7_Total_Energy_ev -4278.13765

PM7_Electronic_Energy_ev -33532.13811

PM7_Dipole_Debye 2.35331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 377.77

PM7_COSMO_Volue_cubic_ang 451.23

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.0894604285089637

OPENEYE_Name 1,1-bis(diethoxyphosphoryl)hexane

SMILES CCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

InChI 1/C14H32O6P2/c1-6-11-12-13-14(21(15,17-7-2)18-8-3)22(16,19-9-4)20-10-5/h14H,6-13H2,1-5H3

InChI_3D 1S/C14H32O6P2/c1-6-11-12-13-14(21(15,17-7-2)18-8-3)22(16,19-9-4)20-10-5/h14H,6-13H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,10,11,12,13,7,8,9,14,15,16,17,18,19,20,21,22/E:(2,3,4,5)(7,8,9,10)(15,16)(17,18,19,20)(21,22)/rA:54nCCCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s2;s3;s4;s5;s9;;;s10;s11;s12;s13;s14d15s17s18;s14d16s19s20;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;s12;s13;s13;s14;/rC:;-2,7,0;-4,5,0;3,6,0;0,9,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,7,0;-3,5,0;2,6,0;0,8,0;0,5,0;-1,4,0;-1,6,0;-1,6,0;-2,5,0;1,6,0;0,7,0;-1,5,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-2,6.5,0;-2,7.5,0;-2.5,7,0;-4,4.5,0;-4,5.5,0;-4.5,5,0;3,6.5,0;3,5.5,0;3.5,6,0;.5,9,0;0,9.5,0;-.5,9,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;-.5,7,0;-1,7.5,0;-3,5.5,0;-3,4.5,0;2,5.5,0;2,6.5,0;.5,8,0;-.5,8,0;.5,5,0;

Duplicates CHEMBL108891

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.sdf

Formula	C₁₄H₃₂O₆P₂
MW	358.35
InChIKey	ZVNFRYCDXYEINX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.15
logP	5.425
PSA	90.68
MR	91.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.40816
PM7_Total_Energy_ev	-4278.13765
PM7_Electronic_Energy_ev	-33532.13811
PM7_Dipole_Debye	2.35331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	377.77
PM7_COSMO_Volue_cubic_ang	451.23
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.0894604285089637
OPENEYE_Name	1,1-bis(diethoxyphosphoryl)hexane
SMILES	CCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChI	1/C14H32O6P2/c1-6-11-12-13-14(21(15,17-7-2)18-8-3)22(16,19-9-4)20-10-5/h14H,6-13H2,1-5H3
InChI_3D	1S/C14H32O6P2/c1-6-11-12-13-14(21(15,17-7-2)18-8-3)22(16,19-9-4)20-10-5/h14H,6-13H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,10,11,12,13,7,8,9,14,15,16,17,18,19,20,21,22/E:(2,3,4,5)(7,8,9,10)(15,16)(17,18,19,20)(21,22)/rA:54nCCCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s2;s3;s4;s5;s9;;;s10;s11;s12;s13;s14d15s17s18;s14d16s19s20;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;s12;s13;s13;s14;/rC:;-2,7,0;-4,5,0;3,6,0;0,9,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,7,0;-3,5,0;2,6,0;0,8,0;0,5,0;-1,4,0;-1,6,0;-1,6,0;-2,5,0;1,6,0;0,7,0;-1,5,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-2,6.5,0;-2,7.5,0;-2.5,7,0;-4,4.5,0;-4,5.5,0;-4.5,5,0;3,6.5,0;3,5.5,0;3.5,6,0;.5,9,0;0,9.5,0;-.5,9,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;-.5,7,0;-1,7.5,0;-3,5.5,0;-3,4.5,0;2,5.5,0;2,6.5,0;.5,8,0;-.5,8,0;.5,5,0;
Duplicates	CHEMBL108891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108891.sdf