CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186853_p0 (101339)

Formula C₃₆H₆₃O₈P

MW 654.86

InChIKey ORLQGQPOJSMXSU-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 35

Unbranched_Chain 17

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 10.12

logP 10.0074

PSA 129.17

MR 187.912

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.10713

PM7_Total_Energy_ev -7814.75639

PM7_Electronic_Energy_ev -91496.8833

PM7_Dipole_Debye 3.51911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 631.75

PM7_COSMO_Volue_cubic_ang 915.38

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.6833586049829874

OPENEYE_Name [(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O

InChI 1/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,18-17-,23-21-/t34-/m1/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,33,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,34,35,36,9,10,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,33,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,34,35,36,9,10,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d9;d10;;;;s9s34;s10s36;s35;d39s40s41s44;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,19.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,18.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,17.0981,0;9.366,8.0981,0;9.366,16.0981,0;9.366,9.0981,0;9.366,15.0981,0;9.366,10.0981,0;9.366,14.0981,0;9.366,11.0981,0;9.366,13.0981,0;9.366,12.0981,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;9.5,-.4019,0;7.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,19.0981,0;8.866,19.0981,0;9.366,19.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,18.0981,0;9.866,18.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,16.0981,0;9.866,16.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,12.0981,0;8.866,12.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;9.75,-.8349,0;7.25,.0311,0;

Duplicates ChEBI186853_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.sdf

Formula	C₃₆H₆₃O₈P
MW	654.86
InChIKey	ORLQGQPOJSMXSU-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	35
Unbranched_Chain	17
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	10.12
logP	10.0074
PSA	129.17
MR	187.912
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.10713
PM7_Total_Energy_ev	-7814.75639
PM7_Electronic_Energy_ev	-91496.8833
PM7_Dipole_Debye	3.51911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	631.75
PM7_COSMO_Volue_cubic_ang	915.38
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.6833586049829874
OPENEYE_Name	[(1~{R})-1-(pentadecanoyloxymethyl)-2-phosphonooxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,34H,3-4,6,8-10,12,14-16,19-20,22,24-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,18-17-,23-21-/t34-/m1/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,33,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,34,35,36,9,10,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,33,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,34,35,36,9,10,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d9;d10;;;;s9s34;s10s36;s35;d39s40s41s44;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;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,19.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,18.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,17.0981,0;9.366,8.0981,0;9.366,16.0981,0;9.366,9.0981,0;9.366,15.0981,0;9.366,10.0981,0;9.366,14.0981,0;9.366,11.0981,0;9.366,13.0981,0;9.366,12.0981,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;9.5,-.4019,0;7.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,19.0981,0;8.866,19.0981,0;9.366,19.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,18.0981,0;9.866,18.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,16.0981,0;9.866,16.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,12.0981,0;8.866,12.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;9.75,-.8349,0;7.25,.0311,0;
Duplicates	ChEBI186853_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186853_p0.sdf