CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187660 (102070)

Formula C₄₃H₈₅O₈P

MW 761.11

InChIKey PYIXCAHGBMMWPK-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 46

Unbranched_Chain 21

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 16.6

logP 13.6341

PSA 129.17

MR 223.457

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.07346

PM7_Total_Energy_ev -8975.52539

PM7_Electronic_Energy_ev -104986.37531

PM7_Dipole_Debye 4.64017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 846.36

PM7_COSMO_Volue_cubic_ang 1086.01

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 9.881

PM7_Global_Hardness_ev 4.9405

PM7_Global_Softness_ev 0.2024086630907803

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.235125

PM7_Electrophilicity_ev 2.860557863576561

OPENEYE_Name [(2~{R})-2-octadecanoyloxy-3-phosphonooxy-propyl] docosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O

InChI 1/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,38,40,39,37,34,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,38,40,39,37,34,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36;s37;s38s39;;;s41s42;d1;d2;;;;s1s41;s2s43;s42;d46s47s48s51;s3;s3;s3;s4;s4;s4;s5;s5;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;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;s47;s48;/rC:;-1.2321,2.5981,0;-15.9545,11.0981,0;15.4545,-11.2321,0;-.5,-.866,0;-2.0981,3.0981,0;-15.0885,10.5981,0;14.5884,-10.7321,0;-1,-1.7321,0;-2.9641,3.5981,0;-14.2224,10.0981,0;13.7224,-10.2321,0;-.134,-2.2321,0;-3.8301,4.0981,0;-13.3564,9.5981,0;12.8564,-9.7321,0;.7321,-2.7321,0;-4.6962,4.5981,0;-12.4904,9.0981,0;11.9904,-9.2321,0;1.5981,-3.2321,0;-5.5622,5.0981,0;-11.6244,8.5981,0;11.1243,-8.7321,0;2.4641,-3.7321,0;-6.4282,5.5981,0;-10.7583,8.0981,0;10.2583,-8.2321,0;3.3301,-4.2321,0;-7.2942,6.0981,0;-9.8923,7.5981,0;9.3923,-7.7321,0;4.1962,-4.7321,0;-8.1603,6.5981,0;-9.0263,7.0981,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-16.2045,10.6651,0;-15.7045,11.5311,0;-16.3875,11.3481,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-14.8385,11.0311,0;-15.3385,10.1651,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-13.9724,10.5311,0;-14.4724,9.6651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI187660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.sdf

Formula	C₄₃H₈₅O₈P
MW	761.11
InChIKey	PYIXCAHGBMMWPK-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	46
Unbranched_Chain	21
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	16.6
logP	13.6341
PSA	129.17
MR	223.457
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.07346
PM7_Total_Energy_ev	-8975.52539
PM7_Electronic_Energy_ev	-104986.37531
PM7_Dipole_Debye	4.64017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	846.36
PM7_COSMO_Volue_cubic_ang	1086.01
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	9.881
PM7_Global_Hardness_ev	4.9405
PM7_Global_Softness_ev	0.2024086630907803
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.235125
PM7_Electrophilicity_ev	2.860557863576561
OPENEYE_Name	[(2~{R})-2-octadecanoyloxy-3-phosphonooxy-propyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI	1/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,38,40,39,37,34,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,36,35,38,40,39,37,34,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,41,42,43,1,2,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36;s37;s38s39;;;s41s42;d1;d2;;;;s1s41;s2s43;s42;d46s47s48s51;s3;s3;s3;s4;s4;s4;s5;s5;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;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;s47;s48;/rC:;-1.2321,2.5981,0;-15.9545,11.0981,0;15.4545,-11.2321,0;-.5,-.866,0;-2.0981,3.0981,0;-15.0885,10.5981,0;14.5884,-10.7321,0;-1,-1.7321,0;-2.9641,3.5981,0;-14.2224,10.0981,0;13.7224,-10.2321,0;-.134,-2.2321,0;-3.8301,4.0981,0;-13.3564,9.5981,0;12.8564,-9.7321,0;.7321,-2.7321,0;-4.6962,4.5981,0;-12.4904,9.0981,0;11.9904,-9.2321,0;1.5981,-3.2321,0;-5.5622,5.0981,0;-11.6244,8.5981,0;11.1243,-8.7321,0;2.4641,-3.7321,0;-6.4282,5.5981,0;-10.7583,8.0981,0;10.2583,-8.2321,0;3.3301,-4.2321,0;-7.2942,6.0981,0;-9.8923,7.5981,0;9.3923,-7.7321,0;4.1962,-4.7321,0;-8.1603,6.5981,0;-9.0263,7.0981,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;2,5.1962,0;-16.2045,10.6651,0;-15.7045,11.5311,0;-16.3875,11.3481,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-14.8385,11.0311,0;-15.3385,10.1651,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-13.9724,10.5311,0;-14.4724,9.6651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-13.1064,10.0311,0;-13.6064,9.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI187660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187660.sdf