CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186656_s0 (101161)

Formula C₂₆H₄₃O₉P

MW 530.59

InChIKey UBJZUYNJJSKNCQ-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 27

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 2.67

logP 4.299

PSA 152.56

MR 141.492

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.03748

PM7_Total_Energy_ev -6608.70612

PM7_Electronic_Energy_ev -66977.52777

PM7_Dipole_Debye 5.93376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 488.45

PM7_COSMO_Volue_cubic_ang 687.16

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.702776470588235

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

InChI 1/C26H43O9P/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/h3-4,6-7,9-10,12-13,15-16,24-25,27-29H,2,5,8,11,14,17-23H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H43O9P/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/h3-4,6-7,9-10,12-13,15-16,24-25,27-29H,2,5,8,11,14,17-23H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,25+/m0/s1

AuxInfo 1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,24,25,26,11,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,24,25,26,11,29,30,31,27,32,28,33,34,35,36/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;;;;;s21s23;s22s24;d11;;s21;s25;s26;;s11s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;9.4641,-11.8564,0;4,-10.3923,0;7.732,-12.8564,0;5,-12.1244,0;8.5981,-12.3564,0;4.5,-11.2583,0;2,-10.3923,0;6.5,-14.7224,0;10.3301,-11.3564,0;9.0981,-13.2224,0;5.366,-10.7583,0;5.134,-14.3564,0;3.5,-9.5263,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;9.2141,-11.4234,0;9.7141,-12.2894,0;3.567,-10.6423,0;4.433,-10.1423,0;7.982,-13.2894,0;7.482,-12.4234,0;5.433,-11.8744,0;4.567,-12.3744,0;8.3481,-11.9234,0;4.067,-11.5083,0;10.3301,-10.8564,0;9.5981,-13.2224,0;5.366,-10.2583,0;5.134,-14.8564,0;

Duplicates ChEBI186656_s0;ChEBI190545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.sdf

Formula	C₂₆H₄₃O₉P
MW	530.59
InChIKey	UBJZUYNJJSKNCQ-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	27
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	2.67
logP	4.299
PSA	152.56
MR	141.492
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.03748
PM7_Total_Energy_ev	-6608.70612
PM7_Electronic_Energy_ev	-66977.52777
PM7_Dipole_Debye	5.93376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	488.45
PM7_COSMO_Volue_cubic_ang	687.16
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.702776470588235
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C26H43O9P/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/h3-4,6-7,9-10,12-13,15-16,24-25,27-29H,2,5,8,11,14,17-23H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H43O9P/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/h3-4,6-7,9-10,12-13,15-16,24-25,27-29H,2,5,8,11,14,17-23H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,25+/m0/s1
AuxInfo	1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,24,25,26,11,29,30,31,27,28,32,33,34,35,36/E:(31,32)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,24,25,26,11,29,30,31,27,32,28,33,34,35,36/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;;;;;s21s23;s22s24;d11;;s21;s25;s26;;s11s22;s23;s24;d28s32s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;9.4641,-11.8564,0;4,-10.3923,0;7.732,-12.8564,0;5,-12.1244,0;8.5981,-12.3564,0;4.5,-11.2583,0;2,-10.3923,0;6.5,-14.7224,0;10.3301,-11.3564,0;9.0981,-13.2224,0;5.366,-10.7583,0;5.134,-14.3564,0;3.5,-9.5263,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;9.2141,-11.4234,0;9.7141,-12.2894,0;3.567,-10.6423,0;4.433,-10.1423,0;7.982,-13.2894,0;7.482,-12.4234,0;5.433,-11.8744,0;4.567,-12.3744,0;8.3481,-11.9234,0;4.067,-11.5083,0;10.3301,-10.8564,0;9.5981,-13.2224,0;5.366,-10.2583,0;5.134,-14.8564,0;
Duplicates	ChEBI186656_s0;ChEBI190545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186656_s0.sdf