CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186513 (101034)

Formula C₃₅H₆₅O₈P

MW 644.87

InChIKey FOJQIERYVYLJMZ-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 36

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 10.93

logP 10.0653

PSA 129.17

MR 184.053

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.40184

PM7_Total_Energy_ev -7720.27396

PM7_Electronic_Energy_ev -88090.3274

PM7_Dipole_Debye 4.32343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 663.62

PM7_COSMO_Volue_cubic_ang 914.83

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.749270318117442

OPENEYE_Name [(2~{R})-3-phosphonooxy-2-tetradecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC

InChI 1/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-/t33-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,22,29,26,27,23,24,18,19,12,13,33,34,35,5,6,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,22,29,26,27,23,24,18,19,12,13,33,34,35,5,6,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;s27;s28;s29;s30s31;;;s33s34;d5;d6;;;;s5s33;s6s35;s34;d38s39s40s43;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;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;2,-5.1962,0;9.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1.5,-4.3301,0;9.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;1,-3.4641,0;9.134,-10.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-9.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-8.7679,0;9.134,-4.7679,0;9.134,-7.7679,0;9.134,-5.7679,0;9.134,-6.7679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;8.268,.7321,0;14,1.7321,0;13,2.7321,0;13,.7321,0;8,1.7321,0;10,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.634,-12.7679,0;9.634,-12.7679,0;9.134,-13.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;9.634,-11.7679,0;8.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-10.7679,0;8.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-8.7679,0;8.634,-8.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-7.7679,0;8.634,-7.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-6.7679,0;8.634,-6.7679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;13.433,2.9821,0;12.567,.4821,0;

Duplicates ChEBI186513

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.sdf

Formula	C₃₅H₆₅O₈P
MW	644.87
InChIKey	FOJQIERYVYLJMZ-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	36
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	10.93
logP	10.0653
PSA	129.17
MR	184.053
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.40184
PM7_Total_Energy_ev	-7720.27396
PM7_Electronic_Energy_ev	-88090.3274
PM7_Dipole_Debye	4.32343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	663.62
PM7_COSMO_Volue_cubic_ang	914.83
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.749270318117442
OPENEYE_Name	[(2~{R})-3-phosphonooxy-2-tetradecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI	1/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C35H65O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-/t33-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,22,29,26,27,23,24,18,19,12,13,33,34,35,5,6,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,22,29,26,27,23,24,18,19,12,13,33,34,35,5,6,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;s27;s28;s29;s30s31;;;s33s34;d5;d6;;;;s5s33;s6s35;s34;d38s39s40s43;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;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;9.134,.2321,0;2,-5.1962,0;9.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;9.134,-.7679,0;1.5,-4.3301,0;9.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;9.134,-1.7679,0;1,-3.4641,0;9.134,-10.7679,0;2.5,2.5981,0;4.5,2.5981,0;9.134,-2.7679,0;9.134,-9.7679,0;3.5,2.5981,0;9.134,-3.7679,0;9.134,-8.7679,0;9.134,-4.7679,0;9.134,-7.7679,0;9.134,-5.7679,0;9.134,-6.7679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;8.268,.7321,0;14,1.7321,0;13,2.7321,0;13,.7321,0;8,1.7321,0;10,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.634,-12.7679,0;9.634,-12.7679,0;9.134,-13.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;9.634,-11.7679,0;8.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;9.634,-10.7679,0;8.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;9.634,-9.7679,0;8.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-8.7679,0;8.634,-8.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-7.7679,0;8.634,-7.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9.634,-6.7679,0;8.634,-6.7679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;13.433,2.9821,0;12.567,.4821,0;
Duplicates	ChEBI186513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186513.sdf