CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193469_s0 (106807)

Formula C₂₆H₅₁O₈P

MW 522.66

InChIKey BISHVOIDCQBHOL-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 28

Unbranched_Chain 9

Chiral_Centers 2

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 7.96

logP 6.8583

PSA 129.17

MR 141.738

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.1899

PM7_Total_Energy_ev -6426.02211

PM7_Electronic_Energy_ev -63842.86249

PM7_Dipole_Debye 3.56496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 551.09

PM7_COSMO_Volue_cubic_ang 705.87

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 9.832

PM7_Global_Hardness_ev 4.916

PM7_Global_Softness_ev 0.20341741253051263

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.229

PM7_Electrophilicity_ev 2.8022783767290482

OPENEYE_Name [(1~{R})-1-(decanoyloxymethyl)-2-phosphonooxy-ethyl] (10~{R})-10-methyldodecanoate

SMILES C(=O)(CCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC[C@@H](CC)C)COP(=O)(O)O

InChI 1/C26H51O8P/c1-4-6-7-8-9-13-16-19-25(27)32-21-24(22-33-35(29,30)31)34-26(28)20-17-14-11-10-12-15-18-23(3)5-2/h23-24H,4-22H2,1-3H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C26H51O8P/c1-4-6-7-8-9-13-16-19-25(27)32-21-24(22-33-35(29,30)31)34-26(28)20-17-14-11-10-12-15-18-23(3)5-2/h23-24H,4-22H2,1-3H3,(H2,29,30,31)/t23-,24-/m1/s1

AuxInfo 1/1/N:3,4,5,8,9,12,15,18,16,19,17,20,13,14,21,10,11,22,6,7,23,24,25,26,1,2,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:3,4,5,8,9,12,15,18,16,19,17,20,13,14,21,10,11,22,6,7,23,24,25,26,1,2,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12;s13;s14;s15s16;s17;s19;s20;s21;;;s5s9s22;s23s24;d1;d2;;;;s1s23;s2s26;s24;d29s30s31s34;s3;s3;s3;s4;s4;s4;s5;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;s26;s30;s31;/rC:;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,13.366,0;-.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-1.634,11.366,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.634,10.866,0;-.634,11.866,0;-.134,11.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.134,4.366,0;-1.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.134,5.366,0;-1.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-1.134,8.366,0;-2.134,8.366,0;-1.134,9.366,0;-2.134,9.366,0;-1.134,10.366,0;-2.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.134,11.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates ChEBI193469_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.sdf

Formula	C₂₆H₅₁O₈P
MW	522.66
InChIKey	BISHVOIDCQBHOL-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	28
Unbranched_Chain	9
Chiral_Centers	2
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	7.96
logP	6.8583
PSA	129.17
MR	141.738
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.1899
PM7_Total_Energy_ev	-6426.02211
PM7_Electronic_Energy_ev	-63842.86249
PM7_Dipole_Debye	3.56496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	551.09
PM7_COSMO_Volue_cubic_ang	705.87
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	9.832
PM7_Global_Hardness_ev	4.916
PM7_Global_Softness_ev	0.20341741253051263
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.229
PM7_Electrophilicity_ev	2.8022783767290482
OPENEYE_Name	[(1~{R})-1-(decanoyloxymethyl)-2-phosphonooxy-ethyl] (10~{R})-10-methyldodecanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC[C@@H](CC)C)COP(=O)(O)O
InChI	1/C26H51O8P/c1-4-6-7-8-9-13-16-19-25(27)32-21-24(22-33-35(29,30)31)34-26(28)20-17-14-11-10-12-15-18-23(3)5-2/h23-24H,4-22H2,1-3H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C26H51O8P/c1-4-6-7-8-9-13-16-19-25(27)32-21-24(22-33-35(29,30)31)34-26(28)20-17-14-11-10-12-15-18-23(3)5-2/h23-24H,4-22H2,1-3H3,(H2,29,30,31)/t23-,24-/m1/s1
AuxInfo	1/1/N:3,4,5,8,9,12,15,18,16,19,17,20,13,14,21,10,11,22,6,7,23,24,25,26,1,2,27,28,29,30,31,32,34,33,35/E:(29,30,31)/F:3,4,5,8,9,12,15,18,16,19,17,20,13,14,21,10,11,22,6,7,23,24,25,26,1,2,27,28,30,31,29,32,34,33,35/E:(29,30)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12;s13;s14;s15s16;s17;s19;s20;s21;;;s5s9s22;s23s24;d1;d2;;;;s1s23;s2s26;s24;d29s30s31s34;s3;s3;s3;s4;s4;s4;s5;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;s26;s30;s31;/rC:;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,13.366,0;-.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.634,8.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-1.634,11.366,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-.634,10.866,0;-.634,11.866,0;-.134,11.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.134,4.366,0;-1.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.134,5.366,0;-1.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-1.134,8.366,0;-2.134,8.366,0;-1.134,9.366,0;-2.134,9.366,0;-1.134,10.366,0;-2.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.134,11.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	ChEBI193469_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193469_s0.sdf