CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186373 (100910)

Formula C₄₅H₈₅O₈P

MW 785.14

InChIKey RRQNNUTWFNRMGR-GMPCDCHFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 138

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 15.46

logP 13.9663

PSA 129.17

MR 232.123

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -584.3829

PM7_Total_Energy_ev -9219.96524

PM7_Electronic_Energy_ev -126045.02672

PM7_Dipole_Debye 1.92398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 756.26

PM7_COSMO_Volue_cubic_ang 1140.55

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 2.750993145821955

OPENEYE_Name [(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC

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

InChI 1/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,43H,3-17,19,23-42H2,1-2H3,(H2,48,49,50)/f/h48-49H

InChI_3D 1S/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,43H,3-17,19,23-42H2,1-2H3,(H2,48,49,50)/b20-18-,22-21-/t43-/m1/s1

AuxInfo 1/1/N:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,11,10,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,44,45,5,6,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,11,10,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,44,45,5,6,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s31;s26;s27;s28;s29;s30;s32;s34s37;s35s38;s36s39;;;s43s44;d5;d6;;;;s5s43;s6s45;s44;d48s49s50s53;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s44;s44;s45;s49;s50;/rC:;-.5,-.866,0;-12.866,-12.5,0;-12,-13,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12,-23,0;-.5,.866,0;-12.866,-11.5,0;-1.5,-.866,0;-12,-14,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12,-22,0;-1,1.7321,0;-12.866,-10.5,0;-2.5,-.866,0;-12,-15,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12,-21,0;-1.5,2.5981,0;-12.866,-9.5,0;-3.5,-.866,0;-12,-16,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12,-20,0;-2,3.4641,0;-12.866,-8.5,0;-4.5,-.866,0;-12,-17,0;-12.866,-6.5,0;-6.5,-.866,0;-12,-19,0;-12.866,-7.5,0;-5.5,-.866,0;-12,-18,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-12,-2,0;-11,0,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-13.299,-12.75,0;-11.567,-12.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,-23,0;-11.5,-23,0;-12,-23.5,0;-.933,.616,0;-.067,1.116,0;-12.366,-11.5,0;-13.366,-11.5,0;-1.5,-.366,0;-1.5,-1.366,0;-12.5,-14,0;-11.5,-14,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.5,-22,0;-12.5,-22,0;-1.433,1.4821,0;-.567,1.9821,0;-12.366,-10.5,0;-13.366,-10.5,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-15,0;-11.5,-15,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.5,-21,0;-12.5,-21,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.366,-9.5,0;-13.366,-9.5,0;-3.5,-.366,0;-3.5,-1.366,0;-12.5,-16,0;-11.5,-16,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-20,0;-12.5,-20,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-8.5,0;-13.366,-8.5,0;-4.5,-.366,0;-4.5,-1.366,0;-12.5,-17,0;-11.5,-17,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.5,-19,0;-12.5,-19,0;-12.366,-7.5,0;-13.366,-7.5,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,-18,0;-11.5,-18,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;

Duplicates ChEBI186373

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.sdf

Formula	C₄₅H₈₅O₈P
MW	785.14
InChIKey	RRQNNUTWFNRMGR-GMPCDCHFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	138
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	15.46
logP	13.9663
PSA	129.17
MR	232.123
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-584.3829
PM7_Total_Energy_ev	-9219.96524
PM7_Electronic_Energy_ev	-126045.02672
PM7_Dipole_Debye	1.92398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	756.26
PM7_COSMO_Volue_cubic_ang	1140.55
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	2.750993145821955
OPENEYE_Name	[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,43H,3-17,19,23-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D	1S/C45H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,43H,3-17,19,23-42H2,1-2H3,(H2,48,49,50)/b20-18-,22-21-/t43-/m1/s1
AuxInfo	1/1/N:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,11,10,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,44,45,5,6,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:8,7,16,15,24,23,32,31,39,33,42,25,36,17,28,9,20,1,12,2,4,3,11,10,18,19,26,27,34,35,40,41,37,38,29,30,21,22,13,14,43,44,45,5,6,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s31;s26;s27;s28;s29;s30;s32;s34s37;s35s38;s36s39;;;s43s44;d5;d6;;;;s5s43;s6s45;s44;d48s49s50s53;s1;s2;s3;s4;s7;s7;s7;s8;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;s43;s44;s44;s45;s49;s50;/rC:;-.5,-.866,0;-12.866,-12.5,0;-12,-13,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12,-23,0;-.5,.866,0;-12.866,-11.5,0;-1.5,-.866,0;-12,-14,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12,-22,0;-1,1.7321,0;-12.866,-10.5,0;-2.5,-.866,0;-12,-15,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12,-21,0;-1.5,2.5981,0;-12.866,-9.5,0;-3.5,-.866,0;-12,-16,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12,-20,0;-2,3.4641,0;-12.866,-8.5,0;-4.5,-.866,0;-12,-17,0;-12.866,-6.5,0;-6.5,-.866,0;-12,-19,0;-12.866,-7.5,0;-5.5,-.866,0;-12,-18,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-12,-2,0;-11,0,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-13.299,-12.75,0;-11.567,-12.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,-23,0;-11.5,-23,0;-12,-23.5,0;-.933,.616,0;-.067,1.116,0;-12.366,-11.5,0;-13.366,-11.5,0;-1.5,-.366,0;-1.5,-1.366,0;-12.5,-14,0;-11.5,-14,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-11.5,-22,0;-12.5,-22,0;-1.433,1.4821,0;-.567,1.9821,0;-12.366,-10.5,0;-13.366,-10.5,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-15,0;-11.5,-15,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.5,-21,0;-12.5,-21,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.366,-9.5,0;-13.366,-9.5,0;-3.5,-.366,0;-3.5,-1.366,0;-12.5,-16,0;-11.5,-16,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-20,0;-12.5,-20,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-8.5,0;-13.366,-8.5,0;-4.5,-.366,0;-4.5,-1.366,0;-12.5,-17,0;-11.5,-17,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.5,-19,0;-12.5,-19,0;-12.366,-7.5,0;-13.366,-7.5,0;-5.5,-.366,0;-5.5,-1.366,0;-12.5,-18,0;-11.5,-18,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;
Duplicates	ChEBI186373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186373.sdf