CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184768 (99464)

Formula C₂₈H₅₅O₈P

MW 550.71

InChIKey FPPLGIUPTFOWBM-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 9

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 8.71

logP 7.4944

PSA 129.17

MR 151.352

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.37505

PM7_Total_Energy_ev -6726.13882

PM7_Electronic_Energy_ev -66949.62175

PM7_Dipole_Debye 4.70368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 591.54

PM7_COSMO_Volue_cubic_ang 753.26

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 2.8600607601984005

OPENEYE_Name [(2~{R})-2-(10-methylundecanoyloxy)-3-phosphonooxy-propyl] 11-methyldodecanoate

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

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

InChI 1/C28H55O8P/c1-24(2)18-14-10-6-5-7-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/f/h31-32H

InChI_3D 1S/C28H55O8P/c1-24(2)18-14-10-6-5-7-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t26-/m1/s1

AuxInfo 1/1/N:5,6,3,4,15,17,13,16,14,19,18,11,12,21,20,9,10,23,22,7,8,24,25,27,26,28,1,2,29,30,31,32,33,34,36,35,37/E:(1,2)(3,4)(31,32,33)/F:5,6,3,4,15,17,13,16,14,19,18,11,12,21,20,9,10,23,22,7,8,24,25,27,26,28,1,2,29,30,32,33,31,34,36,35,37/E:(1,2)(3,4)(31,32)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;;;s3s4s22;s5s6s23;s24s25;d1;d2;;;;s1s24;s2s28;s25;d31s32s33s36;s3;s3;s3;s4;s4;s4;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;s27;s28;s32;s33;/rC:;-1.2321,2.5981,0;-9.5263,6.232,0;-9.8923,7.5981,0;-8.4282,1.4019,0;-8.7942,2.7679,0;-.5,-.866,0;-2.0981,3.0981,0;-1,-1.7321,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.7321,-.7321,0;-4.6962,4.5981,0;-3.5981,-.2321,0;-5.5622,5.0981,0;-4.4641,.2679,0;-6.4282,5.5981,0;-5.3301,.7679,0;-7.2942,6.0981,0;-6.1962,1.2679,0;-8.1603,6.5981,0;-7.0622,1.7679,0;0,1.7321,0;1,3.4641,0;-9.0263,7.0981,0;-7.9282,2.2679,0;.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;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-7.9952,1.1519,0;-8.8612,1.6519,0;-8.6782,.9689,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.2272,3.0179,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-1.25,-2.1651,0;-.567,-1.9821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-5.9462,1.701,0;-6.4462,.8349,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-8.7763,7.5311,0;-7.6782,2.701,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI184768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.sdf

Formula	C₂₈H₅₅O₈P
MW	550.71
InChIKey	FPPLGIUPTFOWBM-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	9
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	8.71
logP	7.4944
PSA	129.17
MR	151.352
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.37505
PM7_Total_Energy_ev	-6726.13882
PM7_Electronic_Energy_ev	-66949.62175
PM7_Dipole_Debye	4.70368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	591.54
PM7_COSMO_Volue_cubic_ang	753.26
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	2.8600607601984005
OPENEYE_Name	[(2~{R})-2-(10-methylundecanoyloxy)-3-phosphonooxy-propyl] 11-methyldodecanoate
SMILES	C(=O)(CCCCCCCCCC(C)C)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC(C)C)COP(=O)(O)O)C
InChI	1/C28H55O8P/c1-24(2)18-14-10-6-5-7-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/f/h31-32H
InChI_3D	1S/C28H55O8P/c1-24(2)18-14-10-6-5-7-12-16-20-27(29)34-22-26(23-35-37(31,32)33)36-28(30)21-17-13-9-8-11-15-19-25(3)4/h24-26H,5-23H2,1-4H3,(H2,31,32,33)/t26-/m1/s1
AuxInfo	1/1/N:5,6,3,4,15,17,13,16,14,19,18,11,12,21,20,9,10,23,22,7,8,24,25,27,26,28,1,2,29,30,31,32,33,34,36,35,37/E:(1,2)(3,4)(31,32,33)/F:5,6,3,4,15,17,13,16,14,19,18,11,12,21,20,9,10,23,22,7,8,24,25,27,26,28,1,2,29,30,32,33,31,34,36,35,37/E:(1,2)(3,4)(31,32)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;;;s3s4s22;s5s6s23;s24s25;d1;d2;;;;s1s24;s2s28;s25;d31s32s33s36;s3;s3;s3;s4;s4;s4;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;s27;s28;s32;s33;/rC:;-1.2321,2.5981,0;-9.5263,6.232,0;-9.8923,7.5981,0;-8.4282,1.4019,0;-8.7942,2.7679,0;-.5,-.866,0;-2.0981,3.0981,0;-1,-1.7321,0;-2.9641,3.5981,0;-1.866,-1.2321,0;-3.8301,4.0981,0;-2.7321,-.7321,0;-4.6962,4.5981,0;-3.5981,-.2321,0;-5.5622,5.0981,0;-4.4641,.2679,0;-6.4282,5.5981,0;-5.3301,.7679,0;-7.2942,6.0981,0;-6.1962,1.2679,0;-8.1603,6.5981,0;-7.0622,1.7679,0;0,1.7321,0;1,3.4641,0;-9.0263,7.0981,0;-7.9282,2.2679,0;.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;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.3253,7.8481,0;-7.9952,1.1519,0;-8.8612,1.6519,0;-8.6782,.9689,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.2272,3.0179,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-1.25,-2.1651,0;-.567,-1.9821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-5.9462,1.701,0;-6.4462,.8349,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-8.7763,7.5311,0;-7.6782,2.701,0;.933,2.3481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI184768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184768.sdf