CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188400 (102729)

Formula C₂₆H₅₁O₈P

MW 522.66

InChIKey UAUVDYSOTSYVLL-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 29

Unbranched_Chain 14

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 8.2

logP 7.0024

PSA 129.17

MR 141.738

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.40734

PM7_Total_Energy_ev -6426.24949

PM7_Electronic_Energy_ev -61631.24007

PM7_Dipole_Debye 4.7235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 562.74

PM7_COSMO_Volue_cubic_ang 704.09

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 2.8622134072274523

OPENEYE_Name [(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] pentadecanoate

SMILES C(=O)(CCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC

InChI 1/C26H51O8P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C26H51O8P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m1/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,18,20,22,23,21,19,17,13,14,9,10,5,6,24,25,26,1,2,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:4,3,8,7,12,11,16,15,18,20,22,23,21,19,17,13,14,9,10,5,6,24,25,26,1,2,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21s22;;;s24s25;d1;d2;;;;s1s24;s2s26;s25;d29s30s31s34;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;s30;s31;/rC:;-1.2321,2.5981,0;-5.6962,2.134,0;-13.3564,9.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-4.8301,1.634,0;-12.4904,9.0981,0;-1.366,-.366,0;-2.9641,3.5981,0;-3.9641,1.134,0;-11.6244,8.5981,0;-2.2321,.134,0;-3.8301,4.0981,0;-3.0981,.634,0;-10.7583,8.0981,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-7.2942,6.0981,0;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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-.75,-1.299,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.616,-.799,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;.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 ChEBI188400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.sdf

Formula	C₂₆H₅₁O₈P
MW	522.66
InChIKey	UAUVDYSOTSYVLL-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	29
Unbranched_Chain	14
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	8.2
logP	7.0024
PSA	129.17
MR	141.738
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.40734
PM7_Total_Energy_ev	-6426.24949
PM7_Electronic_Energy_ev	-61631.24007
PM7_Dipole_Debye	4.7235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	562.74
PM7_COSMO_Volue_cubic_ang	704.09
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	2.8622134072274523
OPENEYE_Name	[(1~{R})-1-(octanoyloxymethyl)-2-phosphonooxy-ethyl] pentadecanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC
InChI	1/C26H51O8P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C26H51O8P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m1/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,18,20,22,23,21,19,17,13,14,9,10,5,6,24,25,26,1,2,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:4,3,8,7,12,11,16,15,18,20,22,23,21,19,17,13,14,9,10,5,6,24,25,26,1,2,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21s22;;;s24s25;d1;d2;;;;s1s24;s2s26;s25;d29s30s31s34;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;s30;s31;/rC:;-1.2321,2.5981,0;-5.6962,2.134,0;-13.3564,9.5981,0;-.5,-.866,0;-2.0981,3.0981,0;-4.8301,1.634,0;-12.4904,9.0981,0;-1.366,-.366,0;-2.9641,3.5981,0;-3.9641,1.134,0;-11.6244,8.5981,0;-2.2321,.134,0;-3.8301,4.0981,0;-3.0981,.634,0;-10.7583,8.0981,0;-4.6962,4.5981,0;-9.8923,7.5981,0;-5.5622,5.0981,0;-9.0263,7.0981,0;-6.4282,5.5981,0;-8.1603,6.5981,0;-7.2942,6.0981,0;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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;-.75,-1.299,0;-.067,-1.116,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.616,-.799,0;-1.116,.067,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-2.4821,-.299,0;-1.9821,.567,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;.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	ChEBI188400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188400.sdf