CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16460 (5660)

Formula C₁₀H₁₉O₄P

MW 234.23

InChIKey FFOWJDCTFSWUMJ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.7884

PSA 76.57

MR 61.3081

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.89114

PM7_Total_Energy_ev -2844.76162

PM7_Electronic_Energy_ev -17451.04714

PM7_Dipole_Debye 3.23523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 249.26

PM7_COSMO_Volue_cubic_ang 295.68

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.415170562770563

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate

SMILES C(=C(C)C)CCC(=CCOP(=O)(O)O)C

Canonical_SMILES C/C(=CCOP(=O)(O)O)/CCC=C(C)C

InChI 1/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+

AuxInfo 1/1/N:5,6,7,8,1,10,2,9,3,4,11,12,13,14,15/E:(1,2)(11,12,13)/F:5,6,7,8,1,10,2,9,3,4,12,13,11,14,15/E:(1,2)(11,12)/rA:34nCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;s9;d11s12s13s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;3,3.4641,0;2,4.4641,0;2,2.4641,0;1,3.4641,0;2,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2.433,4.7141,0;1.567,2.2141,0;

Duplicates ChEBI16460;ChEBI90159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.sdf

Formula	C₁₀H₁₉O₄P
MW	234.23
InChIKey	FFOWJDCTFSWUMJ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.7884
PSA	76.57
MR	61.3081
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.89114
PM7_Total_Energy_ev	-2844.76162
PM7_Electronic_Energy_ev	-17451.04714
PM7_Dipole_Debye	3.23523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	249.26
PM7_COSMO_Volue_cubic_ang	295.68
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.415170562770563
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCOP(=O)(O)O)C
Canonical_SMILES	C/C(=CCOP(=O)(O)O)/CCC=C(C)C
InChI	1/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+
AuxInfo	1/1/N:5,6,7,8,1,10,2,9,3,4,11,12,13,14,15/E:(1,2)(11,12,13)/F:5,6,7,8,1,10,2,9,3,4,12,13,11,14,15/E:(1,2)(11,12)/rA:34nCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;s9;d11s12s13s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;3,3.4641,0;2,4.4641,0;2,2.4641,0;1,3.4641,0;2,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2.433,4.7141,0;1.567,2.2141,0;
Duplicates	ChEBI16460;ChEBI90159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16460.sdf