CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187326 (101756)

Formula C₃₆H₆₇O₇P

MW 642.89

InChIKey SDJPJXUYYJHYFI-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 36

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.43

logP 11.0524

PSA 112.1

MR 188.186

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.98385

PM7_Total_Energy_ev -7573.89793

PM7_Electronic_Energy_ev -80914.91414

PM7_Dipole_Debye 0.59268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 731.48

PM7_COSMO_Volue_cubic_ang 928.68

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 2.6442926409903715

OPENEYE_Name [(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O

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

InChI 1/C36H67O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,35H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C36H67O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,35H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H2,38,39,40)/b11-9-,17-15-,32-30-/t35-/m1/s1

AuxInfo 1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,31,12,29,18,27,22,23,26,19,24,13,20,5,14,6,34,35,36,7,37,38,39,40,41,43,42,44/E:(38,39,40)/F:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,31,12,29,18,27,22,23,26,19,24,13,20,5,14,6,34,35,36,7,37,39,40,38,41,43,42,44/E:(38,39)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31s32;;;s34s35;d7;;;;s6s34;s7s36;s35;d38s39s40s43;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s35;s36;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.134,12.8923,0;-4.2679,12.3923,0;-4.5,9.5263,0;1.5,-4.3301,0;-5.134,26.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.134,13.8923,0;-4,8.6603,0;1,-3.4641,0;-5.134,25.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-5.134,14.8923,0;-3.5,7.7942,0;-5.134,24.8923,0;-2,5.1962,0;-5.134,15.8923,0;-3,6.9282,0;-5.134,23.8923,0;-2.5,6.0622,0;-5.134,16.8923,0;-5.134,22.8923,0;-5.134,17.8923,0;-5.134,21.8923,0;-5.134,18.8923,0;-5.134,20.8923,0;-5.134,19.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-4,10.3923,0;-9.4641,8.3923,0;-9.0981,9.7583,0;-8.0981,8.0263,0;-4.2679,11.3923,0;-5.5,9.5263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.567,12.6423,0;-3.8349,12.6423,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-4.634,26.8923,0;-5.634,26.8923,0;-5.134,27.3923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.634,13.8923,0;-5.634,13.8923,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;-5.634,25.8923,0;-4.634,25.8923,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.634,14.8923,0;-5.634,14.8923,0;-3.067,8.0442,0;-3.933,7.5442,0;-5.634,24.8923,0;-4.634,24.8923,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.634,15.8923,0;-5.634,15.8923,0;-2.567,7.1782,0;-3.433,6.6782,0;-5.634,23.8923,0;-4.634,23.8923,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.634,16.8923,0;-5.634,16.8923,0;-5.634,22.8923,0;-4.634,22.8923,0;-4.634,17.8923,0;-5.634,17.8923,0;-5.634,21.8923,0;-4.634,21.8923,0;-4.634,18.8923,0;-5.634,18.8923,0;-5.634,20.8923,0;-4.634,20.8923,0;-4.634,19.8923,0;-5.634,19.8923,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-6.25,10.8253,0;-9.5981,9.7583,0;-7.5981,8.0263,0;

Duplicates ChEBI187326

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.sdf

Formula	C₃₆H₆₇O₇P
MW	642.89
InChIKey	SDJPJXUYYJHYFI-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	36
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.43
logP	11.0524
PSA	112.1
MR	188.186
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.98385
PM7_Total_Energy_ev	-7573.89793
PM7_Electronic_Energy_ev	-80914.91414
PM7_Dipole_Debye	0.59268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	731.48
PM7_COSMO_Volue_cubic_ang	928.68
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	2.6442926409903715
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COP(=O)(O)O
InChI	1/C36H67O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,35H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C36H67O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,35H,3-8,10,12-14,16,18-29,31,33-34H2,1-2H3,(H2,38,39,40)/b11-9-,17-15-,32-30-/t35-/m1/s1
AuxInfo	1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,31,12,29,18,27,22,23,26,19,24,13,20,5,14,6,34,35,36,7,37,38,39,40,41,43,42,44/E:(38,39,40)/F:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,33,4,31,12,29,18,27,22,23,26,19,24,13,20,5,14,6,34,35,36,7,37,39,40,38,41,43,42,44/E:(38,39)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31s32;;;s34s35;d7;;;;s6s34;s7s36;s35;d38s39s40s43;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s35;s36;s39;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.134,12.8923,0;-4.2679,12.3923,0;-4.5,9.5263,0;1.5,-4.3301,0;-5.134,26.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.134,13.8923,0;-4,8.6603,0;1,-3.4641,0;-5.134,25.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-5.134,14.8923,0;-3.5,7.7942,0;-5.134,24.8923,0;-2,5.1962,0;-5.134,15.8923,0;-3,6.9282,0;-5.134,23.8923,0;-2.5,6.0622,0;-5.134,16.8923,0;-5.134,22.8923,0;-5.134,17.8923,0;-5.134,21.8923,0;-5.134,18.8923,0;-5.134,20.8923,0;-5.134,19.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-4,10.3923,0;-9.4641,8.3923,0;-9.0981,9.7583,0;-8.0981,8.0263,0;-4.2679,11.3923,0;-5.5,9.5263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.567,12.6423,0;-3.8349,12.6423,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-4.634,26.8923,0;-5.634,26.8923,0;-5.134,27.3923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.634,13.8923,0;-5.634,13.8923,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;-5.634,25.8923,0;-4.634,25.8923,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.634,14.8923,0;-5.634,14.8923,0;-3.067,8.0442,0;-3.933,7.5442,0;-5.634,24.8923,0;-4.634,24.8923,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.634,15.8923,0;-5.634,15.8923,0;-2.567,7.1782,0;-3.433,6.6782,0;-5.634,23.8923,0;-4.634,23.8923,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.634,16.8923,0;-5.634,16.8923,0;-5.634,22.8923,0;-4.634,22.8923,0;-4.634,17.8923,0;-5.634,17.8923,0;-5.634,21.8923,0;-4.634,21.8923,0;-4.634,18.8923,0;-5.634,18.8923,0;-5.634,20.8923,0;-4.634,20.8923,0;-4.634,19.8923,0;-5.634,19.8923,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-6.25,10.8253,0;-9.5981,9.7583,0;-7.5981,8.0263,0;
Duplicates	ChEBI187326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187326.sdf