CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186993_s0 (101455)

Formula C₃₅H₆₅O₁₀P

MW 676.87

InChIKey IXTQNSDMUHGQRK-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 38

Unbranched_Chain 16

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 8.66

logP 8.2725

PSA 158.63

MR 186.3

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.79369

PM7_Total_Energy_ev -8310.0225

PM7_Electronic_Energy_ev -100156.83218

PM7_Dipole_Debye 5.46642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 628.21

PM7_COSMO_Volue_cubic_ang 957.25

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.7552412863522493

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/b11-9-,15-14-/t32-,33+/m0/s1

AuxInfo 1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,32,31,33,34,35,5,6,39,40,36,37,38,41,42,44,45,43,46/E:(40,41)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,32,31,33,34,35,5,6,39,40,36,37,41,38,42,44,45,43,46/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;;;s30s32;s31s33;d5;d6;;s30;s34;;s5s31;s6s35;s32;s33;d38s41s44s45;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;s35;s39;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,13.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,12.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,11.2321,0;9.866,9.2321,0;9.866,10.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,15.2321,0;9.366,15.2321,0;9.866,15.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,14.2321,0;10.366,14.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,13.2321,0;10.366,13.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,12.2321,0;10.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,10.2321,0;10.366,10.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;

Duplicates ChEBI186993_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.sdf

Formula	C₃₅H₆₅O₁₀P
MW	676.87
InChIKey	IXTQNSDMUHGQRK-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	38
Unbranched_Chain	16
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	8.66
logP	8.2725
PSA	158.63
MR	186.3
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.79369
PM7_Total_Energy_ev	-8310.0225
PM7_Electronic_Energy_ev	-100156.83218
PM7_Dipole_Debye	5.46642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	628.21
PM7_COSMO_Volue_cubic_ang	957.25
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.7552412863522493
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/b11-9-,15-14-/t32-,33+/m0/s1
AuxInfo	1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,32,31,33,34,35,5,6,39,40,36,37,38,41,42,44,45,43,46/E:(40,41)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,2,4,11,17,28,21,26,25,22,23,18,19,12,13,30,32,31,33,34,35,5,6,39,40,36,37,41,38,42,44,45,43,46/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27s28;;;;;s30s32;s31s33;d5;d6;;s30;s34;;s5s31;s6s35;s32;s33;d38s41s44s45;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;s35;s39;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9.866,15.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9.866,14.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;9.866,13.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,12.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,11.2321,0;9.866,9.2321,0;9.866,10.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.366,15.2321,0;9.366,15.2321,0;9.866,15.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.366,14.2321,0;10.366,14.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;9.366,13.2321,0;10.366,13.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,12.2321,0;10.366,12.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,10.2321,0;10.366,10.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;
Duplicates	ChEBI186993_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186993_s0.sdf