CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187015_s0 (101478)

Formula C₂₈H₅₃O₉P

MW 564.7

InChIKey OVSIODCMSUUMOS-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

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 5.62

logP 5.7512

PSA 152.56

MR 152.528

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.87669

PM7_Total_Energy_ev -6991.97343

PM7_Electronic_Energy_ev -76680.73738

PM7_Dipole_Debye 3.1468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 529.87

PM7_COSMO_Volue_cubic_ang 765.44

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.6860284760845383

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

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

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

InChI 1/C28H53O9P/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/h6-7,9-10,26-27,29-31H,2-5,8,11-25H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H53O9P/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/h6-7,9-10,26-27,29-31H,2-5,8,11-25H2,1H3,(H,33,34)/b7-6-,10-9-/t26-,27+/m0/s1

AuxInfo 1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,26,27,28,5,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,26,27,28,5,31,32,33,29,34,30,35,36,37,38/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d5;;s23;s27;s28;;s5s24;s25;s26;d30s34s36s37;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;s25;s26;s26;s27;s28;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-13.4641,15.3205,0;-8,13.8564,0;-11.732,16.3205,0;-9,15.5885,0;-12.5981,15.8205,0;-8.5,14.7224,0;-6,13.8564,0;-10.5,18.1865,0;-14.3301,14.8205,0;-13.0981,16.6865,0;-9.366,14.2224,0;-9.134,17.8205,0;-7.5,12.9904,0;-10.866,16.8205,0;-9.5,16.4545,0;-10,17.3205,0;.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;-5.567,12.3744,0;-6.433,11.8744,0;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;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;-13.2141,14.8875,0;-13.7141,15.7535,0;-7.567,14.1064,0;-8.433,13.6064,0;-11.982,16.7535,0;-11.482,15.8875,0;-9.433,15.3385,0;-8.567,15.8385,0;-12.3481,15.3875,0;-8.067,14.9724,0;-14.3301,14.3205,0;-13.5981,16.6865,0;-9.366,13.7224,0;-9.134,18.3205,0;

Duplicates ChEBI187015_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.sdf

Formula	C₂₈H₅₃O₉P
MW	564.7
InChIKey	OVSIODCMSUUMOS-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
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	5.62
logP	5.7512
PSA	152.56
MR	152.528
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.87669
PM7_Total_Energy_ev	-6991.97343
PM7_Electronic_Energy_ev	-76680.73738
PM7_Dipole_Debye	3.1468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	529.87
PM7_COSMO_Volue_cubic_ang	765.44
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.6860284760845383
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H53O9P/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/h6-7,9-10,26-27,29-31H,2-5,8,11-25H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H53O9P/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/h6-7,9-10,26-27,29-31H,2-5,8,11-25H2,1H3,(H,33,34)/b7-6-,10-9-/t26-,27+/m0/s1
AuxInfo	1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,26,27,28,5,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,22,21,19,17,14,10,23,24,25,26,27,28,5,31,32,33,29,34,30,35,36,37,38/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d5;;s23;s27;s28;;s5s24;s25;s26;d30s34s36s37;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;s25;s26;s26;s27;s28;s31;s32;s33;s34;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-13.4641,15.3205,0;-8,13.8564,0;-11.732,16.3205,0;-9,15.5885,0;-12.5981,15.8205,0;-8.5,14.7224,0;-6,13.8564,0;-10.5,18.1865,0;-14.3301,14.8205,0;-13.0981,16.6865,0;-9.366,14.2224,0;-9.134,17.8205,0;-7.5,12.9904,0;-10.866,16.8205,0;-9.5,16.4545,0;-10,17.3205,0;.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;-5.567,12.3744,0;-6.433,11.8744,0;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;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;-13.2141,14.8875,0;-13.7141,15.7535,0;-7.567,14.1064,0;-8.433,13.6064,0;-11.982,16.7535,0;-11.482,15.8875,0;-9.433,15.3385,0;-8.567,15.8385,0;-12.3481,15.3875,0;-8.067,14.9724,0;-14.3301,14.3205,0;-13.5981,16.6865,0;-9.366,13.7224,0;-9.134,18.3205,0;
Duplicates	ChEBI187015_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187015_s0.sdf