CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190613_s0 (104547)

Formula C₂₅H₄₉O₇P

MW 492.63

InChIKey UXYLIEZFFBAJAG-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 28

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 7.07

logP 6.5977

PSA 123.1

MR 136.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.3006

PM7_Total_Energy_ev -5979.9966

PM7_Electronic_Energy_ev -59968.75926

PM7_Dipole_Debye 4.25908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 486.91

PM7_COSMO_Volue_cubic_ang 669.15

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 2.442974893917963

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O

InChI 1/C25H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h9-10,24,26H,2-8,11-23H2,1H3,(H2,28,29,30)/f/h28-29H

InChI_3D 1S/C25H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h9-10,24,26H,2-8,11-23H2,1H3,(H2,28,29,30)/b10-9-/t24-/m0/s1

AuxInfo 1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,21,19,15,11,7,23,24,25,3,28,26,27,29,30,31,32,33/E:(28,29,30)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,21,19,15,11,7,23,24,25,3,28,26,29,30,27,31,32,33/E:(28,29)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20s21;;;s23s24;d3;;s25;;;s3s23;s24;d27s29s30s32;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s28;s29;s30;/rC:;-.5,-.866,0;5.5,-11.2583,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;5,-10.3923,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;4,-8.6603,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;7,-12.1244,0;8,-13.8564,0;7.5,-12.9904,0;5,-12.1244,0;9.5,-16.4545,0;8.366,-12.4904,0;8.134,-16.0885,0;9.866,-15.0885,0;6.5,-11.2583,0;8.5,-14.7224,0;9,-15.5885,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.567,-10.6423,0;5.433,-10.1423,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;6.567,-12.3744,0;7.433,-11.8744,0;8.433,-13.6064,0;7.567,-14.1064,0;7.067,-13.2404,0;8.366,-11.9904,0;8.134,-16.5885,0;9.866,-14.5885,0;

Duplicates ChEBI190613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.sdf

Formula	C₂₅H₄₉O₇P
MW	492.63
InChIKey	UXYLIEZFFBAJAG-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	28
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	7.07
logP	6.5977
PSA	123.1
MR	136.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.3006
PM7_Total_Energy_ev	-5979.9966
PM7_Electronic_Energy_ev	-59968.75926
PM7_Dipole_Debye	4.25908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	486.91
PM7_COSMO_Volue_cubic_ang	669.15
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	2.442974893917963
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C25H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h9-10,24,26H,2-8,11-23H2,1H3,(H2,28,29,30)/f/h28-29H
InChI_3D	1S/C25H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h9-10,24,26H,2-8,11-23H2,1H3,(H2,28,29,30)/b10-9-/t24-/m0/s1
AuxInfo	1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,21,19,15,11,7,23,24,25,3,28,26,27,29,30,31,32,33/E:(28,29,30)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,21,19,15,11,7,23,24,25,3,28,26,29,30,27,31,32,33/E:(28,29)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20s21;;;s23s24;d3;;s25;;;s3s23;s24;d27s29s30s32;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s28;s29;s30;/rC:;-.5,-.866,0;5.5,-11.2583,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;5,-10.3923,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;4,-8.6603,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;7,-12.1244,0;8,-13.8564,0;7.5,-12.9904,0;5,-12.1244,0;9.5,-16.4545,0;8.366,-12.4904,0;8.134,-16.0885,0;9.866,-15.0885,0;6.5,-11.2583,0;8.5,-14.7224,0;9,-15.5885,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.567,-10.6423,0;5.433,-10.1423,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;6.567,-12.3744,0;7.433,-11.8744,0;8.433,-13.6064,0;7.567,-14.1064,0;7.067,-13.2404,0;8.366,-11.9904,0;8.134,-16.5885,0;9.866,-14.5885,0;
Duplicates	ChEBI190613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190613_s0.sdf