CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194563 (107734)

Formula C₂₉H₅₅O₈P

MW 562.72

InChIKey JIEKTNYKXHHALN-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 31

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.62

logP 7.9487

PSA 129.17

MR 155.685

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.52429

PM7_Total_Energy_ev -6848.40698

PM7_Electronic_Energy_ev -70417.7619

PM7_Dipole_Debye 2.34498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 586.68

PM7_COSMO_Volue_cubic_ang 773.42

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.700732067396251

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-tetradec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)COP(=O)(O)O

InChI 1/C29H55O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h9,11,27H,3-8,10,12-26H2,1-2H3,(H2,32,33,34)/f/h32-33H

InChI_3D 1S/C29H55O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h9,11,27H,3-8,10,12-26H2,1-2H3,(H2,32,33,34)/b11-9-/t27-/m1/s1

AuxInfo 1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,3,4,30,31,32,33,34,35,37,36,38/E:(32,33,34)/F:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,3,4,30,31,33,34,32,35,37,36,38/E:(32,33)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24s25;;;s27s28;d3;d4;;;;s3s27;s4s29;s28;d32s33s34s37;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s34;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-1.5,2.5981,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-4.5263,-15.1603,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;4.134,-11.1603,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;7.0981,-6.2942,0;3.2679,-9.6603,0;4.5,-7.7942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;8.5981,-8.0263,0;6.5981,-6.2942,0;

Duplicates ChEBI194563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.sdf

Formula	C₂₉H₅₅O₈P
MW	562.72
InChIKey	JIEKTNYKXHHALN-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	31
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.62
logP	7.9487
PSA	129.17
MR	155.685
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.52429
PM7_Total_Energy_ev	-6848.40698
PM7_Electronic_Energy_ev	-70417.7619
PM7_Dipole_Debye	2.34498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	586.68
PM7_COSMO_Volue_cubic_ang	773.42
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.700732067396251
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)COP(=O)(O)O
InChI	1/C29H55O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h9,11,27H,3-8,10,12-26H2,1-2H3,(H2,32,33,34)/f/h32-33H
InChI_3D	1S/C29H55O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h9,11,27H,3-8,10,12-26H2,1-2H3,(H2,32,33,34)/b11-9-/t27-/m1/s1
AuxInfo	1/1/N:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,3,4,30,31,32,33,34,35,37,36,38/E:(32,33,34)/F:5,6,11,12,13,17,7,21,1,24,2,26,8,14,25,18,23,22,19,20,15,16,9,10,27,28,29,3,4,30,31,33,34,32,35,37,36,38/E:(32,33)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s20;s19;s21;s23;s24s25;;;s27s28;d3;d4;;;;s3s27;s4s29;s28;d32s33s34s37;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s34;/rC:;-.5,-.866,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;-6.2583,-16.1602,0;-.5,.866,0;0,-1.7321,0;2.4019,-11.1603,0;3,-6.9282,0;-1.5,2.5981,0;-5.3923,-15.6603,0;-1,1.7321,0;.5,-2.5981,0;1.5359,-11.6603,0;2.5,-6.0622,0;-4.5263,-15.1603,0;1,-3.4641,0;.6699,-12.1603,0;2,-5.1962,0;-3.6603,-14.6603,0;1.5,-4.3301,0;-.1962,-12.6603,0;-2.7942,-14.1603,0;-1.0622,-13.1603,0;-1.9282,-13.6603,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;4.134,-11.1603,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;7.0981,-6.2942,0;3.2679,-9.6603,0;4.5,-7.7942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-6.0083,-16.5933,0;-6.5083,-15.7272,0;-6.6913,-16.4102,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.6519,-11.5933,0;2.1519,-10.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.6423,-15.2272,0;-5.1423,-16.0933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.7859,-12.0933,0;1.2859,-11.2272,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.7763,-14.7272,0;-4.2763,-15.5933,0;1.433,-3.2141,0;.567,-3.7141,0;.9199,-12.5933,0;.4199,-11.7272,0;1.567,-5.4462,0;2.433,-4.9462,0;-3.9103,-14.2272,0;-3.4103,-15.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;.0538,-13.0933,0;-.4462,-12.2272,0;-3.0442,-13.7272,0;-2.5442,-14.5933,0;-.8122,-13.5933,0;-1.3122,-12.7272,0;-2.1782,-13.2272,0;-1.6782,-14.0933,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;8.5981,-8.0263,0;6.5981,-6.2942,0;
Duplicates	ChEBI194563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194563.sdf