CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185452 (100082)

Formula C₄₄H₈₃O₈P

MW 771.11

InChIKey SNFMQJFLTMSKCE-WFSYQJDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 45

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 14.97

logP 13.5762

PSA 129.17

MR 227.316

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -576.29708

PM7_Total_Energy_ev -9069.9571

PM7_Electronic_Energy_ev -121287.59286

PM7_Dipole_Debye 1.60333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 745.12

PM7_COSMO_Volue_cubic_ang 1123.87

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.7234049595805114

OPENEYE_Name [(1~{R})-1-[[(~{Z})-nonadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate

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

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC

InChI 1/C44H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42H,3-19,23,25-41H2,1-2H3,(H2,47,48,49)/f/h47-48H

InChI_3D 1S/C44H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42H,3-19,23,25-41H2,1-2H3,(H2,47,48,49)/b22-21-,24-20-/t42-/m1/s1

AuxInfo 1/1/N:8,7,16,15,24,23,32,31,39,38,41,34,36,26,28,18,20,10,12,2,4,3,11,1,19,9,27,17,35,25,40,33,37,29,30,21,22,13,14,42,43,44,5,6,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:8,7,16,15,24,23,32,31,39,38,41,34,36,26,28,18,20,10,12,2,4,3,11,1,19,9,27,17,35,25,40,33,37,29,30,21,22,13,14,42,43,44,5,6,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26;s27;s28;s30;s31s34;s32;s35s37;s36s39;;;s42s43;d5;d6;;;;s5s42;s6s44;s43;d47s48s49s52;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;s48;s49;/rC:;-.5,-.866,0;-2.366,19.2942,0;-1.5,19.7942,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-1.5,29.7942,0;-.5,.866,0;0,-1.7321,0;-2.366,18.2942,0;-1.5,20.7942,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-1.5,28.7942,0;-1,1.7321,0;.5,-2.5981,0;-2.366,17.2942,0;-1.5,21.7942,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-1.5,27.7942,0;-1.5,2.5981,0;1,-3.4641,0;-2.366,16.2942,0;-1.5,22.7942,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-1.5,26.7942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,15.2942,0;-1.5,23.7942,0;-2.366,13.2942,0;2,-5.1962,0;-1.5,25.7942,0;-2.366,14.2942,0;-1.5,24.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;1.5,8.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;-2.799,19.5442,0;-1.067,19.5442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2,29.7942,0;-1,29.7942,0;-1.5,30.2942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.866,18.2942,0;-2.866,18.2942,0;-2,20.7942,0;-1,20.7942,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1,28.7942,0;-2,28.7942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.866,17.2942,0;-2.866,17.2942,0;-2,21.7942,0;-1,21.7942,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1,27.7942,0;-2,27.7942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.866,16.2942,0;-2.866,16.2942,0;-2,22.7942,0;-1,22.7942,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1,26.7942,0;-2,26.7942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.866,15.2942,0;-2.866,15.2942,0;-2,23.7942,0;-1,23.7942,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1,25.7942,0;-2,25.7942,0;-1.866,14.2942,0;-2.866,14.2942,0;-2,24.7942,0;-1,24.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,6.5442,0;1.067,9.0442,0;

Duplicates ChEBI185452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.sdf

Formula	C₄₄H₈₃O₈P
MW	771.11
InChIKey	SNFMQJFLTMSKCE-WFSYQJDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	45
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	14.97
logP	13.5762
PSA	129.17
MR	227.316
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-576.29708
PM7_Total_Energy_ev	-9069.9571
PM7_Electronic_Energy_ev	-121287.59286
PM7_Dipole_Debye	1.60333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	745.12
PM7_COSMO_Volue_cubic_ang	1123.87
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.7234049595805114
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-nonadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI	1/C44H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42H,3-19,23,25-41H2,1-2H3,(H2,47,48,49)/f/h47-48H
InChI_3D	1S/C44H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h20-22,24,42H,3-19,23,25-41H2,1-2H3,(H2,47,48,49)/b22-21-,24-20-/t42-/m1/s1
AuxInfo	1/1/N:8,7,16,15,24,23,32,31,39,38,41,34,36,26,28,18,20,10,12,2,4,3,11,1,19,9,27,17,35,25,40,33,37,29,30,21,22,13,14,42,43,44,5,6,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:8,7,16,15,24,23,32,31,39,38,41,34,36,26,28,18,20,10,12,2,4,3,11,1,19,9,27,17,35,25,40,33,37,29,30,21,22,13,14,42,43,44,5,6,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26;s27;s28;s30;s31s34;s32;s35s37;s36s39;;;s42s43;d5;d6;;;;s5s42;s6s44;s43;d47s48s49s52;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;s48;s49;/rC:;-.5,-.866,0;-2.366,19.2942,0;-1.5,19.7942,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-1.5,29.7942,0;-.5,.866,0;0,-1.7321,0;-2.366,18.2942,0;-1.5,20.7942,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-1.5,28.7942,0;-1,1.7321,0;.5,-2.5981,0;-2.366,17.2942,0;-1.5,21.7942,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-1.5,27.7942,0;-1.5,2.5981,0;1,-3.4641,0;-2.366,16.2942,0;-1.5,22.7942,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-1.5,26.7942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,15.2942,0;-1.5,23.7942,0;-2.366,13.2942,0;2,-5.1962,0;-1.5,25.7942,0;-2.366,14.2942,0;-1.5,24.7942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;1.5,8.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;-2.799,19.5442,0;-1.067,19.5442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2,29.7942,0;-1,29.7942,0;-1.5,30.2942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.866,18.2942,0;-2.866,18.2942,0;-2,20.7942,0;-1,20.7942,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1,28.7942,0;-2,28.7942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-1.866,17.2942,0;-2.866,17.2942,0;-2,21.7942,0;-1,21.7942,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1,27.7942,0;-2,27.7942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.866,16.2942,0;-2.866,16.2942,0;-2,22.7942,0;-1,22.7942,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1,26.7942,0;-2,26.7942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.866,15.2942,0;-2.866,15.2942,0;-2,23.7942,0;-1,23.7942,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1,25.7942,0;-2,25.7942,0;-1.866,14.2942,0;-2.866,14.2942,0;-2,24.7942,0;-1,24.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,6.5442,0;1.067,9.0442,0;
Duplicates	ChEBI185452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185452.sdf