CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186874 (101357)

Formula C₄₄H₇₉O₈P

MW 767.08

InChIKey PCAGHLDCMFGIBQ-WFSYQJDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 43

Unbranched_Chain 20

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 14.07

logP 13.1282

PSA 129.17

MR 226.368

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.11057

PM7_Total_Energy_ev -9014.3791

PM7_Electronic_Energy_ev -106419.94443

PM7_Dipole_Debye 4.35091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 822.35

PM7_COSMO_Volue_cubic_ang 1088.32

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.7758005322067376

OPENEYE_Name [(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] henicosanoate

SMILES C(=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C44H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,47,48,49)/f/h47-48H

InChI_3D 1S/C44H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,47,48,49)/b14-12-,20-18-,26-24-,32-30-/t42-/m1/s1

AuxInfo 1/1/N:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,42,43,44,9,10,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,42,43,44,9,10,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;s42s43;d9;d10;;;;s9s42;s10s44;s43;d47s48s49s52;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;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,20.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,19.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,18.634,0;-8.634,3.634,0;-8.634,17.634,0;-8.634,4.634,0;-8.634,16.634,0;-8.634,5.634,0;-8.634,15.634,0;-8.634,6.634,0;-8.634,14.634,0;-8.634,7.634,0;-8.634,13.634,0;-8.634,8.634,0;-8.634,12.634,0;-8.634,9.634,0;-8.634,11.634,0;-8.634,10.634,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-12.5,.134,0;-7.5,-.866,0;-9.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,20.634,0;-9.134,20.634,0;-8.634,21.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,19.634,0;-8.134,19.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,18.634,0;-8.134,18.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,17.634,0;-8.134,17.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,10.634,0;-9.134,10.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.933,-2.116,0;-12.067,.384,0;

Duplicates ChEBI186874

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.sdf

Formula	C₄₄H₇₉O₈P
MW	767.08
InChIKey	PCAGHLDCMFGIBQ-WFSYQJDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	43
Unbranched_Chain	20
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	14.07
logP	13.1282
PSA	129.17
MR	226.368
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.11057
PM7_Total_Energy_ev	-9014.3791
PM7_Electronic_Energy_ev	-106419.94443
PM7_Dipole_Debye	4.35091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	822.35
PM7_COSMO_Volue_cubic_ang	1088.32
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.7758005322067376
OPENEYE_Name	[(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] henicosanoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C44H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,47,48,49)/f/h47-48H
InChI_3D	1S/C44H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,47,48,49)/b14-12-,20-18-,26-24-,32-30-/t42-/m1/s1
AuxInfo	1/1/N:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,42,43,44,9,10,45,46,47,48,49,50,52,51,53/E:(47,48,49)/F:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,42,43,44,9,10,45,46,48,49,47,50,52,51,53/E:(47,48)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;;s42s43;d9;d10;;;;s9s42;s10s44;s43;d47s48s49s52;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;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,20.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,19.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,18.634,0;-8.634,3.634,0;-8.634,17.634,0;-8.634,4.634,0;-8.634,16.634,0;-8.634,5.634,0;-8.634,15.634,0;-8.634,6.634,0;-8.634,14.634,0;-8.634,7.634,0;-8.634,13.634,0;-8.634,8.634,0;-8.634,12.634,0;-8.634,9.634,0;-8.634,11.634,0;-8.634,10.634,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-12.5,.134,0;-7.5,-.866,0;-9.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,20.634,0;-9.134,20.634,0;-8.634,21.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,19.634,0;-8.134,19.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,18.634,0;-8.134,18.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,17.634,0;-8.134,17.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,10.634,0;-9.134,10.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.933,-2.116,0;-12.067,.384,0;
Duplicates	ChEBI186874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186874.sdf