CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187183_s0 (101625)

Formula C₂₈H₄₉O₉P

MW 560.66

InChIKey GTUVDMUYRYBFAU-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 -465.88973

PM7_Total_Energy_ev -6936.44623

PM7_Electronic_Energy_ev -73667.0358

PM7_Dipole_Debye 4.71855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 525.53

PM7_COSMO_Volue_cubic_ang 757.05

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.746543542953397

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/h6-7,9-10,12-13,15-16,26-27,29-31H,2-5,8,11,14,17-25H2,1H3,(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/h6-7,9-10,12-13,15-16,26-27,29-31H,2-5,8,11,14,17-25H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-/t26-,27+/m0/s1

AuxInfo 1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,26,27,28,9,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,26,27,28,9,31,32,33,29,34,30,35,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-10.9641,12.7224,0;-5.5,11.2583,0;-9.232,13.7224,0;-6.5,12.9904,0;-10.0981,13.2224,0;-6,12.1244,0;-3.5,11.2583,0;-8,15.5885,0;-11.8301,12.2224,0;-10.5981,14.0885,0;-6.866,11.6244,0;-6.634,15.2224,0;-5,10.3923,0;-8.366,14.2224,0;-7,13.8564,0;-7.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-10.7141,12.2894,0;-11.2141,13.1555,0;-5.067,11.5083,0;-5.933,11.0083,0;-9.482,14.1555,0;-8.982,13.2894,0;-6.933,12.7404,0;-6.067,13.2404,0;-9.8481,12.7894,0;-5.567,12.3744,0;-11.8301,11.7224,0;-11.0981,14.0885,0;-6.866,11.1244,0;-6.634,15.7224,0;

Duplicates ChEBI187183_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.sdf

Formula	C₂₈H₄₉O₉P
MW	560.66
InChIKey	GTUVDMUYRYBFAU-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	-465.88973
PM7_Total_Energy_ev	-6936.44623
PM7_Electronic_Energy_ev	-73667.0358
PM7_Dipole_Debye	4.71855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	525.53
PM7_COSMO_Volue_cubic_ang	757.05
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.746543542953397
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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/h6-7,9-10,12-13,15-16,26-27,29-31H,2-5,8,11,14,17-25H2,1H3,(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/h6-7,9-10,12-13,15-16,26-27,29-31H,2-5,8,11,14,17-25H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-/t26-,27+/m0/s1
AuxInfo	1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,26,27,28,9,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,26,27,28,9,31,32,33,29,34,30,35,36,37,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-2,-3.4641,0;-2,6.9282,0;-3,8.6603,0;-1.5,-4.3301,0;-2.5,7.7942,0;-10.9641,12.7224,0;-5.5,11.2583,0;-9.232,13.7224,0;-6.5,12.9904,0;-10.0981,13.2224,0;-6,12.1244,0;-3.5,11.2583,0;-8,15.5885,0;-11.8301,12.2224,0;-10.5981,14.0885,0;-6.866,11.6244,0;-6.634,15.2224,0;-5,10.3923,0;-8.366,14.2224,0;-7,13.8564,0;-7.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-.5,5.1962,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.567,8.9103,0;-3.433,8.4103,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-10.7141,12.2894,0;-11.2141,13.1555,0;-5.067,11.5083,0;-5.933,11.0083,0;-9.482,14.1555,0;-8.982,13.2894,0;-6.933,12.7404,0;-6.067,13.2404,0;-9.8481,12.7894,0;-5.567,12.3744,0;-11.8301,11.7224,0;-11.0981,14.0885,0;-6.866,11.1244,0;-6.634,15.7224,0;
Duplicates	ChEBI187183_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187183_s0.sdf