CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16266_s0 (5505)

Formula C₄₃H₇₃O₆P

MW 717.02

InChIKey WHMXLRRVANEOOG-XRZOXXFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.84

logP 12.7889

PSA 95.03

MR 219.265

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.07796

PM7_Total_Energy_ev -8217.39441

PM7_Electronic_Energy_ev -109737.83768

PM7_Dipole_Debye 4.22671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 668.28

PM7_COSMO_Volue_cubic_ang 1045.72

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.141056593891278

OPENEYE_Name [(2~{S})-2,3-bis[(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)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

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

InChI 1/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/f/h44-45H

InChI_3D 1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,2,35,36,3,4,37,38,5,6,39,40,7,8,33,34,41,42,9,10,11,12,13,14,15,16,43,44,45,46,47,48,49,50/E:(1,2)(3,4)(44,45,46)/F:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,2,35,36,3,4,37,38,5,6,39,40,7,8,33,34,41,42,9,10,11,12,13,14,15,16,43,45,46,44,47,48,49,50/E:(1,2)(3,4)(44,45)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;;;s41s42;;;;s33s41;s34s43;s42;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s45;s46;/rC:;-10.8923,9.5263,0;-2.5,2.5981,0;-7.4282,10.5263,0;-3.5,6.0622,0;-3.9641,11.5263,0;-4.5,9.5263,0;-.5,12.5263,0;-.5,-.866,0;-11.7583,10.0263,0;-1.5,2.5981,0;-8.2942,11.0263,0;-4,5.1962,0;-4.8301,12.0263,0;-5,8.6603,0;-1.366,13.0263,0;0,-1.7321,0;-1.5,-.866,0;-11.7583,11.0263,0;-12.6244,9.5263,0;-1,3.4641,0;-8.2942,12.0263,0;-5,5.1962,0;-4.8301,13.0263,0;-6,8.6603,0;-1.366,14.0263,0;-.5,.866,0;-10.0263,10.0263,0;-3,3.4641,0;-6.5622,11.0263,0;-4,6.9282,0;-3.0981,12.0263,0;-3.5,9.5263,0;-.5,11.5263,0;-1,1.7321,0;-9.1603,10.5263,0;-3.5,4.3301,0;-5.6962,11.5263,0;-4.5,7.7942,0;-2.2321,12.5263,0;-1.5,9.5263,0;.5,9.5263,0;-.5,9.5263,0;3.5,9.5263,0;2.5,10.5263,0;2.5,8.5263,0;-2.5,9.5263,0;-.5,10.5263,0;1.5,9.5263,0;2.5,9.5263,0;.5,0,0;-10.8923,9.0263,0;-2.75,2.1651,0;-7.4282,10.0263,0;-3,6.0622,0;-3.9641,11.0263,0;-4.75,9.9593,0;-.067,12.7763,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-11.2583,11.0263,0;-12.2583,11.0263,0;-11.7583,11.5263,0;-12.3744,9.0933,0;-12.8744,9.9593,0;-13.0574,9.2763,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-7.7942,12.0263,0;-8.7942,12.0263,0;-8.2942,12.5263,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-4.3301,13.0263,0;-5.3301,13.0263,0;-4.8301,13.5263,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-.866,14.0263,0;-1.866,14.0263,0;-1.366,14.5263,0;-.067,1.116,0;-.933,.616,0;-9.7763,9.5933,0;-10.2763,10.4593,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.3122,10.5933,0;-6.8122,11.4593,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.8481,11.5933,0;-3.3481,12.4593,0;-3.5,9.0263,0;-3.5,10.0263,0;-1,11.5263,0;0,11.5263,0;-1.433,1.4821,0;-.567,1.9821,0;-9.4103,10.9593,0;-8.9103,10.0933,0;-3.933,4.0801,0;-3.067,4.5801,0;-5.9462,11.9593,0;-5.4462,11.0933,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.4821,12.9593,0;-1.9821,12.0933,0;-1.5,10.0263,0;-1.5,9.0263,0;.5,10.0263,0;.5,9.0263,0;-.5,9.0263,0;2.933,10.7763,0;2.067,8.2763,0;

Duplicates ChEBI16266_s0;ChEBI50725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.sdf

Formula	C₄₃H₇₃O₆P
MW	717.02
InChIKey	WHMXLRRVANEOOG-XRZOXXFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.84
logP	12.7889
PSA	95.03
MR	219.265
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.07796
PM7_Total_Energy_ev	-8217.39441
PM7_Electronic_Energy_ev	-109737.83768
PM7_Dipole_Debye	4.22671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	668.28
PM7_COSMO_Volue_cubic_ang	1045.72
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.141056593891278
OPENEYE_Name	[(2~{S})-2,3-bis[(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)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Canonical_SMILES	C/C(=CCOC[C@@H](COP(=O)(O)O)OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/f/h44-45H
InChI_3D	1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,2,35,36,3,4,37,38,5,6,39,40,7,8,33,34,41,42,9,10,11,12,13,14,15,16,43,44,45,46,47,48,49,50/E:(1,2)(3,4)(44,45,46)/F:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,1,2,35,36,3,4,37,38,5,6,39,40,7,8,33,34,41,42,9,10,11,12,13,14,15,16,43,45,46,44,47,48,49,50/E:(1,2)(3,4)(44,45)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d2;w3;w4;w5;w6;w7;w8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s11s27;s12s28;s13s29;s14s30;s15s31;s16s32;;;s41s42;;;;s33s41;s34s43;s42;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s45;s46;/rC:;-10.8923,9.5263,0;-2.5,2.5981,0;-7.4282,10.5263,0;-3.5,6.0622,0;-3.9641,11.5263,0;-4.5,9.5263,0;-.5,12.5263,0;-.5,-.866,0;-11.7583,10.0263,0;-1.5,2.5981,0;-8.2942,11.0263,0;-4,5.1962,0;-4.8301,12.0263,0;-5,8.6603,0;-1.366,13.0263,0;0,-1.7321,0;-1.5,-.866,0;-11.7583,11.0263,0;-12.6244,9.5263,0;-1,3.4641,0;-8.2942,12.0263,0;-5,5.1962,0;-4.8301,13.0263,0;-6,8.6603,0;-1.366,14.0263,0;-.5,.866,0;-10.0263,10.0263,0;-3,3.4641,0;-6.5622,11.0263,0;-4,6.9282,0;-3.0981,12.0263,0;-3.5,9.5263,0;-.5,11.5263,0;-1,1.7321,0;-9.1603,10.5263,0;-3.5,4.3301,0;-5.6962,11.5263,0;-4.5,7.7942,0;-2.2321,12.5263,0;-1.5,9.5263,0;.5,9.5263,0;-.5,9.5263,0;3.5,9.5263,0;2.5,10.5263,0;2.5,8.5263,0;-2.5,9.5263,0;-.5,10.5263,0;1.5,9.5263,0;2.5,9.5263,0;.5,0,0;-10.8923,9.0263,0;-2.75,2.1651,0;-7.4282,10.0263,0;-3,6.0622,0;-3.9641,11.0263,0;-4.75,9.9593,0;-.067,12.7763,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-11.2583,11.0263,0;-12.2583,11.0263,0;-11.7583,11.5263,0;-12.3744,9.0933,0;-12.8744,9.9593,0;-13.0574,9.2763,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-7.7942,12.0263,0;-8.7942,12.0263,0;-8.2942,12.5263,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-4.3301,13.0263,0;-5.3301,13.0263,0;-4.8301,13.5263,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-.866,14.0263,0;-1.866,14.0263,0;-1.366,14.5263,0;-.067,1.116,0;-.933,.616,0;-9.7763,9.5933,0;-10.2763,10.4593,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.3122,10.5933,0;-6.8122,11.4593,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.8481,11.5933,0;-3.3481,12.4593,0;-3.5,9.0263,0;-3.5,10.0263,0;-1,11.5263,0;0,11.5263,0;-1.433,1.4821,0;-.567,1.9821,0;-9.4103,10.9593,0;-8.9103,10.0933,0;-3.933,4.0801,0;-3.067,4.5801,0;-5.9462,11.9593,0;-5.4462,11.0933,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.4821,12.9593,0;-1.9821,12.0933,0;-1.5,10.0263,0;-1.5,9.0263,0;.5,10.0263,0;.5,9.0263,0;-.5,9.0263,0;2.933,10.7763,0;2.067,8.2763,0;
Duplicates	ChEBI16266_s0;ChEBI50725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16266_s0.sdf