CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16663_s0 (5798)

Formula C₁₁H₂₂O₇P₂

MW 328.24

InChIKey PRUWPPRJQIGKNB-OYTYBXLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.2955

PSA 132.91

MR 77.0254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.53208

PM7_Total_Energy_ev -4072.07005

PM7_Electronic_Energy_ev -27877.57879

PM7_Dipole_Debye 3.41047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 309.2

PM7_COSMO_Volue_cubic_ang 378.69

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.5072638439642905

OPENEYE_Name phosphono [(2~{Z})-2,3,7-trimethylocta-2,6-dienyl] hydrogen phosphate

SMILES C(=C(C)C)CCC(=C(C)COP(=O)(O)OP(=O)(O)O)C

Canonical_SMILES C/C(=C(/CCC=C(C)C)C)/CO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/f/h12-13,15H

InChI_3D 1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10-

AuxInfo 1/1/N:5,6,7,8,9,1,10,11,2,3,4,12,14,15,13,16,17,18,19,20/E:(1,2)(12,13,14)(15,16)/F:5,6,7,8,9,1,10,11,2,3,4,14,15,12,16,13,17,18,19,20/E:(1,2)(12,13)/rA:42cCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s2;s3;s4;s1;s3s9;s4;;;;;;s11;;d12s14s15s18;d13s16s17s18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3,1.7321,0;-.5,.866,0;-1,1.7321,0;-3,3.4641,0;-1.4019,6.6962,0;-4.866,4.6962,0;-1.7679,5.3301,0;-2.7679,7.0622,0;-4.5,6.0622,0;-3.5,4.3301,0;-3.134,5.6962,0;-2.2679,6.1962,0;-4,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-2.567,1.4821,0;-3.433,1.9821,0;-3.25,1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,3.2141,0;-2.567,3.7141,0;-1.2679,5.3301,0;-3.2679,7.0622,0;-5,6.0622,0;

Duplicates ChEBI16663_s0;ChEBI61982_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.sdf

Formula	C₁₁H₂₂O₇P₂
MW	328.24
InChIKey	PRUWPPRJQIGKNB-OYTYBXLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.2955
PSA	132.91
MR	77.0254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.53208
PM7_Total_Energy_ev	-4072.07005
PM7_Electronic_Energy_ev	-27877.57879
PM7_Dipole_Debye	3.41047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	309.2
PM7_COSMO_Volue_cubic_ang	378.69
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.5072638439642905
OPENEYE_Name	phosphono [(2~{Z})-2,3,7-trimethylocta-2,6-dienyl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=C(C)COP(=O)(O)OP(=O)(O)O)C
Canonical_SMILES	C/C(=C(/CCC=C(C)C)C)/CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/f/h12-13,15H
InChI_3D	1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10-
AuxInfo	1/1/N:5,6,7,8,9,1,10,11,2,3,4,12,14,15,13,16,17,18,19,20/E:(1,2)(12,13,14)(15,16)/F:5,6,7,8,9,1,10,11,2,3,4,14,15,12,16,13,17,18,19,20/E:(1,2)(12,13)/rA:42cCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s2;s3;s4;s1;s3s9;s4;;;;;;s11;;d12s14s15s18;d13s16s17s18;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;/rC:;-.5,-.866,0;-1.5,2.5981,0;-2.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3,1.7321,0;-.5,.866,0;-1,1.7321,0;-3,3.4641,0;-1.4019,6.6962,0;-4.866,4.6962,0;-1.7679,5.3301,0;-2.7679,7.0622,0;-4.5,6.0622,0;-3.5,4.3301,0;-3.134,5.6962,0;-2.2679,6.1962,0;-4,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-2.567,1.4821,0;-3.433,1.9821,0;-3.25,1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-3.433,3.2141,0;-2.567,3.7141,0;-1.2679,5.3301,0;-3.2679,7.0622,0;-5,6.0622,0;
Duplicates	ChEBI16663_s0;ChEBI61982_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16663_s0.sdf