CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186736_s0 (101234)

Formula C₂₆H₄₉O₉P

MW 536.64

InChIKey ALJXGNMOATZBMV-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 30

Unbranched_Chain 19

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 4.63

logP 4.971

PSA 152.56

MR 142.914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -507.77328

PM7_Total_Energy_ev -6692.11859

PM7_Electronic_Energy_ev -69376.93669

PM7_Dipole_Debye 6.19624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 498.1

PM7_COSMO_Volue_cubic_ang 707.61

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.940900304414003

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

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

InChI 1/C26H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,24-25,27-29H,2-5,8,11-23H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,24-25,27-29H,2-5,8,11-23H2,1H3,(H,31,32)/b7-6-,10-9-/t24-,25+/m0/s1

AuxInfo 1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,19,17,14,10,21,22,23,24,25,26,5,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,19,17,14,10,21,22,23,24,25,26,5,29,30,31,27,32,28,33,34,35,36/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18s19;;;;;s21s23;s22s24;d5;;s21;s25;s26;;s5s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;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;s26;s29;s30;s31;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-12.4641,13.5885,0;-7,12.1244,0;-10.732,14.5885,0;-8,13.8564,0;-11.5981,14.0885,0;-7.5,12.9904,0;-5,12.1244,0;-9.5,16.4545,0;-13.3301,13.0885,0;-12.0981,14.9545,0;-8.366,12.4904,0;-8.134,16.0885,0;-6.5,11.2583,0;-9.866,15.0885,0;-8.5,14.7224,0;-9,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.567,10.6423,0;-5.433,10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-12.2141,13.1555,0;-12.7141,14.0215,0;-6.567,12.3744,0;-7.433,11.8744,0;-10.982,15.0215,0;-10.482,14.1555,0;-8.433,13.6064,0;-7.567,14.1064,0;-11.3481,13.6555,0;-7.067,13.2404,0;-13.3301,12.5885,0;-12.5981,14.9545,0;-8.366,11.9904,0;-8.134,16.5885,0;

Duplicates ChEBI186736_s0;ChEBI190576_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.sdf

Formula	C₂₆H₄₉O₉P
MW	536.64
InChIKey	ALJXGNMOATZBMV-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	30
Unbranched_Chain	19
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	4.63
logP	4.971
PSA	152.56
MR	142.914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-507.77328
PM7_Total_Energy_ev	-6692.11859
PM7_Electronic_Energy_ev	-69376.93669
PM7_Dipole_Debye	6.19624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	498.1
PM7_COSMO_Volue_cubic_ang	707.61
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.940900304414003
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C26H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,24-25,27-29H,2-5,8,11-23H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h6-7,9-10,24-25,27-29H,2-5,8,11-23H2,1H3,(H,31,32)/b7-6-,10-9-/t24-,25+/m0/s1
AuxInfo	1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,19,17,14,10,21,22,23,24,25,26,5,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,19,17,14,10,21,22,23,24,25,26,5,29,30,31,27,32,28,33,34,35,36/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18s19;;;;;s21s23;s22s24;d5;;s21;s25;s26;;s5s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;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;s26;s29;s30;s31;s32;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-12.4641,13.5885,0;-7,12.1244,0;-10.732,14.5885,0;-8,13.8564,0;-11.5981,14.0885,0;-7.5,12.9904,0;-5,12.1244,0;-9.5,16.4545,0;-13.3301,13.0885,0;-12.0981,14.9545,0;-8.366,12.4904,0;-8.134,16.0885,0;-6.5,11.2583,0;-9.866,15.0885,0;-8.5,14.7224,0;-9,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.567,10.6423,0;-5.433,10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-12.2141,13.1555,0;-12.7141,14.0215,0;-6.567,12.3744,0;-7.433,11.8744,0;-10.982,15.0215,0;-10.482,14.1555,0;-8.433,13.6064,0;-7.567,14.1064,0;-11.3481,13.6555,0;-7.067,13.2404,0;-13.3301,12.5885,0;-12.5981,14.9545,0;-8.366,11.9904,0;-8.134,16.5885,0;
Duplicates	ChEBI186736_s0;ChEBI190576_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186736_s0.sdf