CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191413_s0 (105228)

Formula C₂₄H₄₃O₉P

MW 506.57

InChIKey AZCURGXIIHFART-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 3.9668

PSA 152.56

MR 132.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.49565

PM7_Total_Energy_ev -6364.52459

PM7_Electronic_Energy_ev -62538.92632

PM7_Dipole_Debye 5.28631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 478.99

PM7_COSMO_Volue_cubic_ang 656.44

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.885264434958436

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O

InChI 1/C24H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h3-4,6-7,9-10,22-23,25-27H,2,5,8,11-21H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h3-4,6-7,9-10,22-23,25-27H,2,5,8,11-21H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t22-,23+/m0/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,24,7,27,28,29,25,26,30,31,32,33,34/E:(29,30)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,24,7,27,28,29,25,30,26,31,32,33,34/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;;;;;s19s21;s20s22;d7;;s19;s23;s24;;s7s20;s21;s22;d26s30s32s33;s1;s2;s3;s4;s5;s6;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;s24;s27;s28;s29;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;10.9641,-12.7224,0;5.5,-11.2583,0;9.232,-13.7224,0;6.5,-12.9904,0;10.0981,-13.2224,0;6,-12.1244,0;3.5,-11.2583,0;8,-15.5885,0;11.8301,-12.2224,0;10.5981,-14.0885,0;6.866,-11.6244,0;6.634,-15.2224,0;5,-10.3923,0;8.366,-14.2224,0;7,-13.8564,0;7.5,-14.7224,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;10.7141,-12.2894,0;11.2141,-13.1555,0;5.067,-11.5083,0;5.933,-11.0083,0;9.482,-14.1555,0;8.982,-13.2894,0;6.933,-12.7404,0;6.067,-13.2404,0;9.8481,-12.7894,0;5.567,-12.3744,0;11.8301,-11.7224,0;11.0981,-14.0885,0;6.866,-11.1244,0;6.634,-15.7224,0;

Duplicates ChEBI191413_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.sdf

Formula	C₂₄H₄₃O₉P
MW	506.57
InChIKey	AZCURGXIIHFART-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	3.9668
PSA	152.56
MR	132.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.49565
PM7_Total_Energy_ev	-6364.52459
PM7_Electronic_Energy_ev	-62538.92632
PM7_Dipole_Debye	5.28631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	478.99
PM7_COSMO_Volue_cubic_ang	656.44
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.885264434958436
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C24H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h3-4,6-7,9-10,22-23,25-27H,2,5,8,11-21H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h3-4,6-7,9-10,22-23,25-27H,2,5,8,11-21H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t22-,23+/m0/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,24,7,27,28,29,25,26,30,31,32,33,34/E:(29,30)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,17,15,13,19,20,21,22,23,24,7,27,28,29,25,30,26,31,32,33,34/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16s17;;;;;s19s21;s20s22;d7;;s19;s23;s24;;s7s20;s21;s22;d26s30s32s33;s1;s2;s3;s4;s5;s6;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;s24;s27;s28;s29;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;3.5,-9.5263,0;1,-5.1962,0;3,-8.6603,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;10.9641,-12.7224,0;5.5,-11.2583,0;9.232,-13.7224,0;6.5,-12.9904,0;10.0981,-13.2224,0;6,-12.1244,0;3.5,-11.2583,0;8,-15.5885,0;11.8301,-12.2224,0;10.5981,-14.0885,0;6.866,-11.6244,0;6.634,-15.2224,0;5,-10.3923,0;8.366,-14.2224,0;7,-13.8564,0;7.5,-14.7224,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;10.7141,-12.2894,0;11.2141,-13.1555,0;5.067,-11.5083,0;5.933,-11.0083,0;9.482,-14.1555,0;8.982,-13.2894,0;6.933,-12.7404,0;6.067,-13.2404,0;9.8481,-12.7894,0;5.567,-12.3744,0;11.8301,-11.7224,0;11.0981,-14.0885,0;6.866,-11.1244,0;6.634,-15.7224,0;
Duplicates	ChEBI191413_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191413_s0.sdf