CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184574_s0_p0 (99276)

Formula C₃₀H₅₅O₁₃P

MW 654.73

InChIKey IZAWODGMBPNPBY-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 37

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.74

logP 4.5815

PSA 216.16

MR 165.673

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -707.6547

PM7_Total_Energy_ev -8446.83158

PM7_Electronic_Energy_ev -94725.12317

PM7_Dipole_Debye 5.81142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 586.08

PM7_COSMO_Volue_cubic_ang 847.33

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -5.562

PM7_Electronigativity_ev 5.562

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 3.533909527073338

OPENEYE_Name (~{E},4~{R})-8-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C30H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(36)40-23-27(24-42-44(38,39)41-22-26(33)21-31)43-30(37)18-15-16-25(32)19-20-28(34)35/h19-20,25-27,31-33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/f/h34,38H

InChI_3D 1S/C30H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(36)40-23-27(24-42-44(38,39)41-22-26(33)21-31)43-30(37)18-15-16-25(32)19-20-28(34)35/h19-20,25-27,31-33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t25-,26+,27-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,26,25,27,28,29,30,3,4,5,36,37,38,31,35,32,33,34,39,40,42,43,41,44/E:(34,35)(38,39)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,26,25,27,28,29,30,3,4,5,36,37,38,35,31,32,33,39,34,40,42,43,41,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;;;s2s23;s24s26;s25s27;d3;d4;d5;;s3;s24;s28;s29;;s4s25;s5s30;s26;s27;d34s39s42s43;s1;s2;s6;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;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;4.0981,-1.0981,0;2.634,-6.5622,0;5.0981,-2.8301,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;0,1.7321,0;3.5981,-.2321,0;-.866,-2.2321,0;5.4641,-1.4641,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;3.6651,-1.3481,0;4.5311,-.8481,0;2.884,-6.9952,0;2.384,-6.1292,0;5.5311,-2.5801,0;4.6651,-3.0801,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;-.25,2.1651,0;3.0981,-.2321,0;-1.299,-1.9821,0;5.4641,-.9641,0;7.0981,-5.4282,0;

Duplicates ChEBI184574_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.sdf

Formula	C₃₀H₅₅O₁₃P
MW	654.73
InChIKey	IZAWODGMBPNPBY-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	37
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.74
logP	4.5815
PSA	216.16
MR	165.673
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-707.6547
PM7_Total_Energy_ev	-8446.83158
PM7_Electronic_Energy_ev	-94725.12317
PM7_Dipole_Debye	5.81142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	586.08
PM7_COSMO_Volue_cubic_ang	847.33
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-5.562
PM7_Electronigativity_ev	5.562
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	3.533909527073338
OPENEYE_Name	(~{E},4~{R})-8-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C30H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(36)40-23-27(24-42-44(38,39)41-22-26(33)21-31)43-30(37)18-15-16-25(32)19-20-28(34)35/h19-20,25-27,31-33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/f/h34,38H
InChI_3D	1S/C30H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(36)40-23-27(24-42-44(38,39)41-22-26(33)21-31)43-30(37)18-15-16-25(32)19-20-28(34)35/h19-20,25-27,31-33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t25-,26+,27-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,26,25,27,28,29,30,3,4,5,36,37,38,31,35,32,33,34,39,40,42,43,41,44/E:(34,35)(38,39)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,26,25,27,28,29,30,3,4,5,36,37,38,35,31,32,33,39,34,40,42,43,41,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;;;;s2s23;s24s26;s25s27;d3;d4;d5;;s3;s24;s28;s29;;s4s25;s5s30;s26;s27;d34s39s42s43;s1;s2;s6;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;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;4.0981,-1.0981,0;2.634,-6.5622,0;5.0981,-2.8301,0;4.366,-5.5622,0;0,-1.7321,0;4.5981,-1.9641,0;3.5,-6.0622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;0,1.7321,0;3.5981,-.2321,0;-.866,-2.2321,0;5.4641,-1.4641,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;3.6651,-1.3481,0;4.5311,-.8481,0;2.884,-6.9952,0;2.384,-6.1292,0;5.5311,-2.5801,0;4.6651,-3.0801,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;4.1651,-2.2141,0;3.75,-6.4952,0;-.25,2.1651,0;3.0981,-.2321,0;-1.299,-1.9821,0;5.4641,-.9641,0;7.0981,-5.4282,0;
Duplicates	ChEBI184574_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184574_s0_p0.sdf