CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185665_s0 (100266)

Formula C₃₆H₆₃O₁₀P

MW 686.86

InChIKey NIHRVRVUHYNHLW-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.84

logP 8.2146

PSA 158.63

MR 190.159

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.5305

PM7_Total_Energy_ev -8404.48002

PM7_Electronic_Energy_ev -104306.62639

PM7_Dipole_Debye 2.98105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 600.37

PM7_COSMO_Volue_cubic_ang 952.15

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.8460616993538146

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-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)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,42,39,43,45,46,44,47/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;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;s36;s40;s41;s42;/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;9.366,16.0981,0;-.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;9.366,15.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,14.0981,0;9.366,8.0981,0;9.366,13.0981,0;9.366,9.0981,0;9.366,12.0981,0;9.366,10.0981,0;9.366,11.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;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;9.866,16.0981,0;8.866,16.0981,0;9.366,16.5981,0;-.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;8.866,15.0981,0;9.866,15.0981,0;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;8.866,14.0981,0;9.866,14.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,11.0981,0;9.866,11.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;

Duplicates ChEBI185665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.sdf

Formula	C₃₆H₆₃O₁₀P
MW	686.86
InChIKey	NIHRVRVUHYNHLW-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.84
logP	8.2146
PSA	158.63
MR	190.159
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.5305
PM7_Total_Energy_ev	-8404.48002
PM7_Electronic_Energy_ev	-104306.62639
PM7_Dipole_Debye	2.98105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	600.37
PM7_COSMO_Volue_cubic_ang	952.15
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.8460616993538146
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-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)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,27,17,25,21,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,42,39,43,45,46,44,47/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;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;s36;s40;s41;s42;/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;9.366,16.0981,0;-.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;9.366,15.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,14.0981,0;9.366,8.0981,0;9.366,13.0981,0;9.366,9.0981,0;9.366,12.0981,0;9.366,10.0981,0;9.366,11.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;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;9.866,16.0981,0;8.866,16.0981,0;9.366,16.5981,0;-.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;8.866,15.0981,0;9.866,15.0981,0;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;8.866,14.0981,0;9.866,14.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,11.0981,0;9.866,11.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;
Duplicates	ChEBI185665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185665_s0.sdf