CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185818 (100406)

Formula C₂₅H₄₃O₇P

MW 486.58

InChIKey KSDVXYAHZXLGDS-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.9257

PSA 123.1

MR 134.912

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.11451

PM7_Total_Energy_ev -5896.86857

PM7_Electronic_Energy_ev -57395.11786

PM7_Dipole_Debye 4.08363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 478.76

PM7_COSMO_Volue_cubic_ang 647.96

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.2658592476003716

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-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)O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI 1/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,24,26H,2-5,8,11,14,17-23H2,1H3,(H2,28,29,30)/f/h28-29H

InChI_3D 1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,24,26H,2-5,8,11,14,17-23H2,1H3,(H2,28,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1

AuxInfo 1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,9,28,26,27,29,30,31,32,33/E:(28,29,30)/F:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,9,28,26,29,30,27,31,32,33/E:(28,29)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;;s23s24;d9;;s25;;;s9s23;s24;d27s29s30s32;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;s28;s29;s30;/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;-5.5,11.2583,0;-6.5,12.9904,0;-6,12.1244,0;-3.5,11.2583,0;-8,15.5885,0;-6.866,11.6244,0;-6.634,15.2224,0;-8.366,14.2224,0;-5,10.3923,0;-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;-5.067,11.5083,0;-5.933,11.0083,0;-6.933,12.7404,0;-6.067,13.2404,0;-5.567,12.3744,0;-6.866,11.1244,0;-6.634,15.7224,0;-8.366,13.7224,0;

Duplicates ChEBI185818

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.sdf

Formula	C₂₅H₄₃O₇P
MW	486.58
InChIKey	KSDVXYAHZXLGDS-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.9257
PSA	123.1
MR	134.912
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.11451
PM7_Total_Energy_ev	-5896.86857
PM7_Electronic_Energy_ev	-57395.11786
PM7_Dipole_Debye	4.08363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	478.76
PM7_COSMO_Volue_cubic_ang	647.96
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.2658592476003716
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-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)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,24,26H,2-5,8,11,14,17-23H2,1H3,(H2,28,29,30)/f/h28-29H
InChI_3D	1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,24,26H,2-5,8,11,14,17-23H2,1H3,(H2,28,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1
AuxInfo	1/1/N:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,9,28,26,27,29,30,31,32,33/E:(28,29,30)/F:10,17,21,18,14,7,5,12,3,1,11,2,4,13,6,8,15,19,22,20,16,23,24,25,9,28,26,29,30,27,31,32,33/E:(28,29)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16;s17s18;s19s20;;;s23s24;d9;;s25;;;s9s23;s24;d27s29s30s32;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;s28;s29;s30;/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;-5.5,11.2583,0;-6.5,12.9904,0;-6,12.1244,0;-3.5,11.2583,0;-8,15.5885,0;-6.866,11.6244,0;-6.634,15.2224,0;-8.366,14.2224,0;-5,10.3923,0;-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;-5.067,11.5083,0;-5.933,11.0083,0;-6.933,12.7404,0;-6.067,13.2404,0;-5.567,12.3744,0;-6.866,11.1244,0;-6.634,15.7224,0;-8.366,13.7224,0;
Duplicates	ChEBI185818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185818.sdf