CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186467_s0 (100995)

Formula C₂₈H₅₅O₉P

MW 566.71

InChIKey OMWIYJUNDAHAGO-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 33

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 2

XLogP3 0

XLogP 6.27

logP 5.9752

PSA 152.56

MR 153.002

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.17128

PM7_Total_Energy_ev -7019.77556

PM7_Electronic_Energy_ev -75894.34995

PM7_Dipole_Debye 4.3887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 528.71

PM7_COSMO_Volue_cubic_ang 769.41

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 2.7921093260611296

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

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

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

InChI 1/C28H55O9P/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/h11-12,26-27,29-31H,2-10,13-25H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H55O9P/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/h11-12,26-27,29-31H,2-10,13-25H2,1H3,(H,33,34)/b12-11-/t26-,27+/m0/s1

AuxInfo 1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,28,3,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,28,3,31,32,33,29,34,30,35,36,37,38/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;;;;s23s25;s24s26;d3;;s23;s27;s28;;s3s24;s25;s26;d30s34s36s37;s1;s2;s4;s4;s4;s5;s5;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;s28;s31;s32;s33;s34;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-11.9641,10.9904,0;-6.5,9.5263,0;-10.232,11.9904,0;-7.5,11.2583,0;-11.0981,11.4904,0;-7,10.3923,0;-4.5,9.5263,0;-9,13.8564,0;-12.8301,10.4904,0;-11.5981,12.3564,0;-7.866,9.8923,0;-7.634,13.4904,0;-6,8.6603,0;-9.366,12.4904,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-11.7141,10.5574,0;-12.2141,11.4234,0;-6.067,9.7763,0;-6.933,9.2763,0;-10.482,12.4234,0;-9.982,11.5574,0;-7.933,11.0083,0;-7.067,11.5083,0;-10.8481,11.0574,0;-6.567,10.6423,0;-12.8301,9.9904,0;-12.0981,12.3564,0;-7.866,9.3923,0;-7.634,13.9904,0;

Duplicates ChEBI186467_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.sdf

Formula	C₂₈H₅₅O₉P
MW	566.71
InChIKey	OMWIYJUNDAHAGO-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	33
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	2
XLogP3	0
XLogP	6.27
logP	5.9752
PSA	152.56
MR	153.002
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.17128
PM7_Total_Energy_ev	-7019.77556
PM7_Electronic_Energy_ev	-75894.34995
PM7_Dipole_Debye	4.3887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	528.71
PM7_COSMO_Volue_cubic_ang	769.41
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	2.7921093260611296
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H55O9P/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/h11-12,26-27,29-31H,2-10,13-25H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H55O9P/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/h11-12,26-27,29-31H,2-10,13-25H2,1H3,(H,33,34)/b12-11-/t26-,27+/m0/s1
AuxInfo	1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,28,3,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,28,3,31,32,33,29,34,30,35,36,37,38/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;;;;s23s25;s24s26;d3;;s23;s27;s28;;s3s24;s25;s26;d30s34s36s37;s1;s2;s4;s4;s4;s5;s5;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;s28;s31;s32;s33;s34;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-11.9641,10.9904,0;-6.5,9.5263,0;-10.232,11.9904,0;-7.5,11.2583,0;-11.0981,11.4904,0;-7,10.3923,0;-4.5,9.5263,0;-9,13.8564,0;-12.8301,10.4904,0;-11.5981,12.3564,0;-7.866,9.8923,0;-7.634,13.4904,0;-6,8.6603,0;-9.366,12.4904,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-11.7141,10.5574,0;-12.2141,11.4234,0;-6.067,9.7763,0;-6.933,9.2763,0;-10.482,12.4234,0;-9.982,11.5574,0;-7.933,11.0083,0;-7.067,11.5083,0;-10.8481,11.0574,0;-6.567,10.6423,0;-12.8301,9.9904,0;-12.0981,12.3564,0;-7.866,9.3923,0;-7.634,13.9904,0;
Duplicates	ChEBI186467_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186467_s0.sdf