CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190591_s0 (104529)

Formula C₂₈H₄₉O₉P

MW 560.66

InChIKey KJSNLKUMZOSQGP-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 30

Unbranched_Chain 21

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 4.31

logP 5.3032

PSA 152.56

MR 151.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.8858

PM7_Total_Energy_ev -6936.19703

PM7_Electronic_Energy_ev -72551.06186

PM7_Dipole_Debye 4.24607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 531.77

PM7_COSMO_Volue_cubic_ang 768.22

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 2.6740004333694474

OPENEYE_Name [(2~{S})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (10~{Z},13~{Z},16~{Z},19~{Z})-docosa-10,13,16,19-tetraenoate

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

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

InChI 1/C28H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h3-4,6-7,9-10,12-13,26-27,29-31H,2,5,8,11,14-25H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h3-4,6-7,9-10,12-13,26-27,29-31H,2,5,8,11,14-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-/t26-,27-/m0/s1

AuxInfo 1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,21,22,20,18,16,23,24,25,26,27,28,9,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,21,22,20,18,16,23,24,25,26,27,28,9,31,32,33,29,34,30,35,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d9;;s23;s27;s28;;s9s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-5.5,12.9904,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-5,12.1244,0;-2,6.9282,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-12.4641,15.3205,0;-7,13.8564,0;-10.732,16.3205,0;-8,15.5885,0;-11.5981,15.8205,0;-7.5,14.7224,0;-5,13.8564,0;-9.5,18.1865,0;-13.3301,14.8205,0;-12.0981,16.6865,0;-8.366,14.2224,0;-8.134,17.8205,0;-6.5,12.9904,0;-9.866,16.8205,0;-8.5,16.4545,0;-9,17.3205,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,12.3744,0;-5.433,11.8744,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-12.2141,14.8875,0;-12.7141,15.7535,0;-6.567,14.1064,0;-7.433,13.6064,0;-10.982,16.7535,0;-10.482,15.8875,0;-8.433,15.3385,0;-7.567,15.8385,0;-11.3481,15.3875,0;-7.067,14.9724,0;-13.3301,14.3205,0;-12.5981,16.6865,0;-8.366,13.7224,0;-8.134,18.3205,0;

Duplicates ChEBI190591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.sdf

Formula	C₂₈H₄₉O₉P
MW	560.66
InChIKey	KJSNLKUMZOSQGP-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	30
Unbranched_Chain	21
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	4.31
logP	5.3032
PSA	152.56
MR	151.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.8858
PM7_Total_Energy_ev	-6936.19703
PM7_Electronic_Energy_ev	-72551.06186
PM7_Dipole_Debye	4.24607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	531.77
PM7_COSMO_Volue_cubic_ang	768.22
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	2.6740004333694474
OPENEYE_Name	[(2~{S})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (10~{Z},13~{Z},16~{Z},19~{Z})-docosa-10,13,16,19-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h3-4,6-7,9-10,12-13,26-27,29-31H,2,5,8,11,14-25H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h3-4,6-7,9-10,12-13,26-27,29-31H,2,5,8,11,14-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-/t26-,27-/m0/s1
AuxInfo	1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,21,22,20,18,16,23,24,25,26,27,28,9,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,21,22,20,18,16,23,24,25,26,27,28,9,31,32,33,29,34,30,35,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d9;;s23;s27;s28;;s9s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-5.5,12.9904,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-5,12.1244,0;-2,6.9282,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-12.4641,15.3205,0;-7,13.8564,0;-10.732,16.3205,0;-8,15.5885,0;-11.5981,15.8205,0;-7.5,14.7224,0;-5,13.8564,0;-9.5,18.1865,0;-13.3301,14.8205,0;-12.0981,16.6865,0;-8.366,14.2224,0;-8.134,17.8205,0;-6.5,12.9904,0;-9.866,16.8205,0;-8.5,16.4545,0;-9,17.3205,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,12.3744,0;-5.433,11.8744,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-12.2141,14.8875,0;-12.7141,15.7535,0;-6.567,14.1064,0;-7.433,13.6064,0;-10.982,16.7535,0;-10.482,15.8875,0;-8.433,15.3385,0;-7.567,15.8385,0;-11.3481,15.3875,0;-7.067,14.9724,0;-13.3301,14.3205,0;-12.5981,16.6865,0;-8.366,13.7224,0;-8.134,18.3205,0;
Duplicates	ChEBI190591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190591_s0.sdf