CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184701_s0 (99396)

Formula C₃₀H₅₃O₁₃P

MW 652.71

InChIKey JSEGYAMKCPURPF-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 36

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.75

logP 4.7897

PSA 213

MR 164.711

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -696.67428

PM7_Total_Energy_ev -8419.64788

PM7_Electronic_Energy_ev -98593.0619

PM7_Dipole_Debye 3.21903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 546.56

PM7_COSMO_Volue_cubic_ang 826.3

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -5.6355

PM7_Electronigativity_ev 5.6355

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 3.424135876010782

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

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

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

InChI 1/C30H53O13P/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/h19-20,26-27,31,33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/f/h34,38H

InChI_3D 1S/C30H53O13P/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/h19-20,26-27,31,33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t26-,27+/m0/s1

AuxInfo 1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,27,26,28,3,29,30,4,5,6,37,31,38,32,36,33,34,35,39,40,42,43,41,44/E:(34,35)(38,39)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,27,26,28,3,29,30,4,5,6,37,31,38,36,32,33,34,39,35,40,42,43,41,44/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;;;s25s27;s26s28;d3;d4;d5;d6;;s4;s25;s29;;s5s26;s6s30;s27;s28;d35s39s42s43;s1;s2;s7;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;s28;s29;s30;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-2,4.7321,0;-6,.7321,0;-4,4.7321,0;-6,2.732,0;-3,4.7321,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-1,4.7321,0;-3,5.7321,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-5,4.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-2,4.2321,0;-2,5.2321,0;-6.5,.732,0;-5.5,.7321,0;-4,5.2321,0;-4,4.2321,0;-5.5,2.7321,0;-6.5,2.732,0;-3,4.2321,0;-6.5,1.732,0;-.25,-3.0311,0;-.75,4.299,0;-2.567,5.9821,0;-7.25,5.1651,0;

Duplicates ChEBI184701_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.sdf

Formula	C₃₀H₅₃O₁₃P
MW	652.71
InChIKey	JSEGYAMKCPURPF-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	36
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.75
logP	4.7897
PSA	213
MR	164.711
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-696.67428
PM7_Total_Energy_ev	-8419.64788
PM7_Electronic_Energy_ev	-98593.0619
PM7_Dipole_Debye	3.21903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	546.56
PM7_COSMO_Volue_cubic_ang	826.3
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-5.6355
PM7_Electronigativity_ev	5.6355
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	3.424135876010782
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,8-dioxo-oct-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C30H53O13P/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/h19-20,26-27,31,33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/f/h34,38H
InChI_3D	1S/C30H53O13P/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/h19-20,26-27,31,33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t26-,27+/m0/s1
AuxInfo	1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,27,26,28,3,29,30,4,5,6,37,31,38,32,36,33,34,35,39,40,42,43,41,44/E:(34,35)(38,39)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,27,26,28,3,29,30,4,5,6,37,31,38,36,32,33,34,39,35,40,42,43,41,44/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;;;s25s27;s26s28;d3;d4;d5;d6;;s4;s25;s29;;s5s26;s6s30;s27;s28;d35s39s42s43;s1;s2;s7;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;s28;s29;s30;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-2,4.7321,0;-6,.7321,0;-4,4.7321,0;-6,2.732,0;-3,4.7321,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-1,4.7321,0;-3,5.7321,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-5,4.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-2,4.2321,0;-2,5.2321,0;-6.5,.732,0;-5.5,.7321,0;-4,5.2321,0;-4,4.2321,0;-5.5,2.7321,0;-6.5,2.732,0;-3,4.2321,0;-6.5,1.732,0;-.25,-3.0311,0;-.75,4.299,0;-2.567,5.9821,0;-7.25,5.1651,0;
Duplicates	ChEBI184701_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184701_s0.sdf