CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185429 (100060)

Formula C₃₇H₆₉O₇P

MW 656.92

InChIKey OLCTYLMZTXKGKH-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 37

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 11.92

logP 11.4425

PSA 112.1

MR 192.993

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.49178

PM7_Total_Energy_ev -7723.89322

PM7_Electronic_Energy_ev -88653.29379

PM7_Dipole_Debye 1.21818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 692.55

PM7_COSMO_Volue_cubic_ang 950.22

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.641733923578751

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

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

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

InChI 1/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,33-31-/t36-/m1/s1

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,34,2,32,4,12,30,18,28,23,24,27,19,25,13,20,5,14,6,35,36,37,7,38,39,40,41,42,44,43,45/E:(39,40,41)/F:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,34,2,32,4,12,30,18,28,23,24,27,19,25,13,20,5,14,6,35,36,37,7,38,40,41,39,42,44,43,45/E:(39,40)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s25;s24;s26;s28;s29;s30;s31;s32s33;;;s35s36;d7;;;;s6s35;s7s37;s36;d39s40s41s44;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;s36;s37;s40;s41;/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;2,-5.1962,0;-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;1.5,-4.3301,0;-5.134,25.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-5.134,14.8923,0;-3.5,7.7942,0;1,-3.4641,0;-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;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-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;1.933,-4.0801,0;1.067,-4.5801,0;-5.634,25.8923,0;-4.634,25.8923,0;.067,-2.8481,0;.933,-2.3481,0;-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;1.433,-3.2141,0;.567,-3.7141,0;-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 ChEBI185429

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.sdf

Formula	C₃₇H₆₉O₇P
MW	656.92
InChIKey	OLCTYLMZTXKGKH-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	37
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	11.92
logP	11.4425
PSA	112.1
MR	192.993
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.49178
PM7_Total_Energy_ev	-7723.89322
PM7_Electronic_Energy_ev	-88653.29379
PM7_Dipole_Debye	1.21818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	692.55
PM7_COSMO_Volue_cubic_ang	950.22
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.641733923578751
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=C/C/C=CCCCCC)COP(=O)(O)O
InChI	1/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,33-31-/t36-/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,34,2,32,4,12,30,18,28,23,24,27,19,25,13,20,5,14,6,35,36,37,7,38,39,40,41,42,44,43,45/E:(39,40,41)/F:8,9,15,16,21,22,17,26,11,29,3,31,1,33,10,34,2,32,4,12,30,18,28,23,24,27,19,25,13,20,5,14,6,35,36,37,7,38,40,41,39,42,44,43,45/E:(39,40)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s25;s24;s26;s28;s29;s30;s31;s32s33;;;s35s36;d7;;;;s6s35;s7s37;s36;d39s40s41s44;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;s36;s37;s40;s41;/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;2,-5.1962,0;-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;1.5,-4.3301,0;-5.134,25.8923,0;.5,-2.5981,0;-1.5,4.3301,0;-5.134,14.8923,0;-3.5,7.7942,0;1,-3.4641,0;-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;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-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;1.933,-4.0801,0;1.067,-4.5801,0;-5.634,25.8923,0;-4.634,25.8923,0;.067,-2.8481,0;.933,-2.3481,0;-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;1.433,-3.2141,0;.567,-3.7141,0;-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	ChEBI185429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185429.sdf