CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186064_p7 (100625)

Formula C₃₃H₅₅O₈P

MW 610.77

InChIKey MEEDMYOUYKJYQE-YZNMQEBFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 99

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 32

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.31

logP 8.8371

PSA 129.17

MR 173.491

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.13066

PM7_Total_Energy_ev -7337.3554

PM7_Electronic_Energy_ev -81401.53389

PM7_Dipole_Debye 29.8869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.283

PM7_LUMO_Energy_ev 3.758

PM7_COSMO_Area_square_ang 586.82

PM7_COSMO_Volue_cubic_ang 849.57

PM7_Electron_Affinity_ev -3.758

PM7_Ionization_Energy_ev 0.283

PM7_Energy_Gap_ev 4.041

PM7_Global_Hardness_ev 2.0205

PM7_Global_Softness_ev 0.4949269982677555

PM7_Chemical_Potential_ev 1.7375

PM7_Electronigativity_ev -1.7375

PM7_Back_Donation_Energy_ev -0.505125

PM7_Electrophilicity_ev 0.7470691041821331

OPENEYE_Name [(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/p-2/fC33H55O8P/q-2

InChI_3D 1S/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b7-5-,13-11-,16-15-,20-18-/t31-/m1/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,32,33,9,10,34,35,36,37,38,39,41,40,42/E:(36,37,38)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;s31s32;d9;d10;;;;s9s31;s10s33;s32;d36s37s38s41;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;

Duplicates ChEBI186064_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.sdf

Formula	C₃₃H₅₅O₈P
MW	610.77
InChIKey	MEEDMYOUYKJYQE-YZNMQEBFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	99
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	32
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.31
logP	8.8371
PSA	129.17
MR	173.491
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.13066
PM7_Total_Energy_ev	-7337.3554
PM7_Electronic_Energy_ev	-81401.53389
PM7_Dipole_Debye	29.8869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.283
PM7_LUMO_Energy_ev	3.758
PM7_COSMO_Area_square_ang	586.82
PM7_COSMO_Volue_cubic_ang	849.57
PM7_Electron_Affinity_ev	-3.758
PM7_Ionization_Energy_ev	0.283
PM7_Energy_Gap_ev	4.041
PM7_Global_Hardness_ev	2.0205
PM7_Global_Softness_ev	0.4949269982677555
PM7_Chemical_Potential_ev	1.7375
PM7_Electronigativity_ev	-1.7375
PM7_Back_Donation_Energy_ev	-0.505125
PM7_Electrophilicity_ev	0.7470691041821331
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/p-2/fC33H55O8P/q-2
InChI_3D	1S/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b7-5-,13-11-,16-15-,20-18-/t31-/m1/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,32,33,9,10,34,35,36,37,38,39,41,40,42/E:(36,37,38)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;s31s32;d9;d10;;;;s9s31;s10s33;s32;d36s37s38s41;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;
Duplicates	ChEBI186064_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186064_p7.sdf