CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16206 (5460)

Formula C₂₃H₄₁O₆P

MW 444.55

InChIKey BJLPWUCPFAJINB-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 5.6189

PSA 106.03

MR 125.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.0064

PM7_Total_Energy_ev -5328.88528

PM7_Electronic_Energy_ev -48247.21157

PM7_Dipole_Debye 1.22514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 463.53

PM7_COSMO_Volue_cubic_ang 609.92

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.6527494726974457

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] dihydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCOCC(COP(=O)(O)O)O)C)C)C

Canonical_SMILES O[C@H](COP(=O)(O)O)COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,21,22,5,6,7,8,23,25,24,26,27,28,29,30/E:(1,2)(25,26,27)/F:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,21,22,5,6,7,8,23,25,26,27,24,28,29,30/E:(1,2)(25,26)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;;;s21s22;;s23;;;s17s21;s22;d24s26s27s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:;-1,3.4641,0;-3.5,6.0622,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-6,8.6603,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-3.5,9.5263,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-1.5,9.5263,0;.5,9.5263,0;-.5,9.5263,0;3.5,9.5263,0;-.5,8.5263,0;2.5,10.5263,0;2.5,8.5263,0;-2.5,9.5263,0;1.5,9.5263,0;2.5,9.5263,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-4.75,9.9593,0;-.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;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.933,7.5442,0;-4.067,8.0442,0;-1.5,10.0263,0;-1.5,9.0263,0;.5,9.0263,0;.5,10.0263,0;-.5,10.0263,0;-.933,8.2763,0;2.933,10.7763,0;2.067,8.2763,0;

Duplicates ChEBI16206;ChEBI48868;ChEBI48869_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.sdf

Formula	C₂₃H₄₁O₆P
MW	444.55
InChIKey	BJLPWUCPFAJINB-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	5.6189
PSA	106.03
MR	125.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.0064
PM7_Total_Energy_ev	-5328.88528
PM7_Electronic_Energy_ev	-48247.21157
PM7_Dipole_Debye	1.22514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	463.53
PM7_COSMO_Volue_cubic_ang	609.92
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.6527494726974457
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] dihydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCOCC(COP(=O)(O)O)O)C)C)C
Canonical_SMILES	O[C@H](COP(=O)(O)O)COC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,21,22,5,6,7,8,23,25,24,26,27,28,29,30/E:(1,2)(25,26,27)/F:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,21,22,5,6,7,8,23,25,26,27,24,28,29,30/E:(1,2)(25,26)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;;;s21s22;;s23;;;s17s21;s22;d24s26s27s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;/rC:;-1,3.4641,0;-3.5,6.0622,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-6,8.6603,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-3.5,9.5263,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-1.5,9.5263,0;.5,9.5263,0;-.5,9.5263,0;3.5,9.5263,0;-.5,8.5263,0;2.5,10.5263,0;2.5,8.5263,0;-2.5,9.5263,0;1.5,9.5263,0;2.5,9.5263,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-4.75,9.9593,0;-.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;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.933,7.5442,0;-4.067,8.0442,0;-1.5,10.0263,0;-1.5,9.0263,0;.5,9.0263,0;.5,10.0263,0;-.5,10.0263,0;-.933,8.2763,0;2.933,10.7763,0;2.067,8.2763,0;
Duplicates	ChEBI16206;ChEBI48868;ChEBI48869_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16206.sdf