CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185953_s0 (100529)

Formula C₂₈H₄₉O₁₀P

MW 576.66

InChIKey YPUMXOJPZSOXNO-UBXIPSODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 5.4844

PSA 166.47

MR 151.766

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -553.36521

PM7_Total_Energy_ev -7233.72803

PM7_Electronic_Energy_ev -76832.93309

PM7_Dipole_Debye 4.56736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 554.16

PM7_COSMO_Volue_cubic_ang 750.45

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.81534449081803

OPENEYE_Name [(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O

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

InChI 1/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/f/h33-34H

InChI_3D 1S/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t25-,26+/m0/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,5,25,26,27,28,6,7,29,33,30,31,32,34,35,36,38,37,39/E:(33,34,35)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,5,25,26,27,28,6,7,29,33,30,31,34,35,32,36,38,37,39/E:(33,34)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;;s2s17;s25s26;d5;d6;d7;;s27;;;s6s25;s7s28;s26;d32s34s35s38;s1;s2;s3;s4;s5;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;s28;s33;s34;s35;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;-.866,-2.2321,0;6.0981,-4.5622,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;-1.299,-1.9821,0;6.5981,-4.5622,0;4.5981,-2.8301,0;

Duplicates ChEBI185953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.sdf

Formula	C₂₈H₄₉O₁₀P
MW	576.66
InChIKey	YPUMXOJPZSOXNO-UBXIPSODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	5.4844
PSA	166.47
MR	151.766
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-553.36521
PM7_Total_Energy_ev	-7233.72803
PM7_Electronic_Energy_ev	-76832.93309
PM7_Dipole_Debye	4.56736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	554.16
PM7_COSMO_Volue_cubic_ang	750.45
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.81534449081803
OPENEYE_Name	[(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)COP(=O)(O)O
InChI	1/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/f/h33-34H
InChI_3D	1S/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t25-,26+/m0/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,5,25,26,27,28,6,7,29,33,30,31,32,34,35,36,38,37,39/E:(33,34,35)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,1,2,11,17,12,5,25,26,27,28,6,7,29,33,30,31,34,35,32,36,38,37,39/E:(33,34)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;;s2s17;s25s26;d5;d6;d7;;s27;;;s6s25;s7s28;s26;d32s34s35s38;s1;s2;s3;s4;s5;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;s28;s33;s34;s35;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;-.866,-2.2321,0;6.0981,-4.5622,0;5.0981,-2.8301,0;1.2679,-6.1962,0;2.5,-4.3301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-.25,1.299,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;-1.299,-1.9821,0;6.5981,-4.5622,0;4.5981,-2.8301,0;
Duplicates	ChEBI185953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185953_s0.sdf