CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17961_s0 (6738)

Formula C₁₅H₂₉O₁₀P₃

MW 462.31

InChIKey QIOOKVHMPPJVHS-HFPJTKOGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.7489

PSA 189.25

MR 106.69

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.79917

PM7_Total_Energy_ev -5721.60764

PM7_Electronic_Energy_ev -44969.80377

PM7_Dipole_Debye 2.79644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.933

PM7_COSMO_Area_square_ang 411.55

PM7_COSMO_Volue_cubic_ang 532.51

PM7_Electron_Affinity_ev 1.933

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -5.4215

PM7_Electronigativity_ev 5.4215

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 4.21279378672782

OPENEYE_Name [hydroxy(phosphonooxy)phosphoryl] [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate

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

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

InChI 1/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/f/h16-17,19,21H

InChI_3D 1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+

AuxInfo 1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,19,20,17,21,18,22,23,24,25,26,27,28/E:(1,2)(16,17,18)(19,20)(21,22)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,19,20,16,21,17,22,18,23,24,25,26,27,28/E:(1,2)(16,17)/rA:57cCCCCCCCCCCCCCCCOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;;;s13;;;d16s19s20s24;d17s21s23s25;d18s22s24s25;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;2.5,8.0622,0;-.5,5.0622,0;-.5,9.0622,0;1.5,9.0622,0;1.5,7.0622,0;.5,6.0622,0;-1.5,8.0622,0;-1.5,6.0622,0;.5,8.0622,0;-.5,7.0622,0;1.5,8.0622,0;-.5,6.0622,0;-.5,8.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.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;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;1.933,9.3122,0;1.933,6.8122,0;.75,5.6292,0;-1.75,8.4952,0;

Duplicates ChEBI17961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.sdf

Formula	C₁₅H₂₉O₁₀P₃
MW	462.31
InChIKey	QIOOKVHMPPJVHS-HFPJTKOGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.7489
PSA	189.25
MR	106.69
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.79917
PM7_Total_Energy_ev	-5721.60764
PM7_Electronic_Energy_ev	-44969.80377
PM7_Dipole_Debye	2.79644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.933
PM7_COSMO_Area_square_ang	411.55
PM7_COSMO_Volue_cubic_ang	532.51
PM7_Electron_Affinity_ev	1.933
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-5.4215
PM7_Electronigativity_ev	5.4215
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	4.21279378672782
OPENEYE_Name	[hydroxy(phosphonooxy)phosphoryl] [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C)C
Canonical_SMILES	C/C(=CCO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/f/h16-17,19,21H
InChI_3D	1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+
AuxInfo	1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,19,20,17,21,18,22,23,24,25,26,27,28/E:(1,2)(16,17,18)(19,20)(21,22)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,19,20,16,21,17,22,18,23,24,25,26,27,28/E:(1,2)(16,17)/rA:57cCCCCCCCCCCCCCCCOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;;;s13;;;d16s19s20s24;d17s21s23s25;d18s22s24s25;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;2.5,8.0622,0;-.5,5.0622,0;-.5,9.0622,0;1.5,9.0622,0;1.5,7.0622,0;.5,6.0622,0;-1.5,8.0622,0;-1.5,6.0622,0;.5,8.0622,0;-.5,7.0622,0;1.5,8.0622,0;-.5,6.0622,0;-.5,8.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.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;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;1.933,9.3122,0;1.933,6.8122,0;.75,5.6292,0;-1.75,8.4952,0;
Duplicates	ChEBI17961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17961_s0.sdf