CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187152 (101594)

Formula C₂₄H₄₁O₇P

MW 472.56

InChIKey QGRGKKKASAUUCG-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 24

Unbranched_Chain 20

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 0

XLogP3 0

XLogP 4.61

logP 5.5356

PSA 123.1

MR 130.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.69231

PM7_Total_Energy_ev -5746.83535

PM7_Electronic_Energy_ev -56411.09365

PM7_Dipole_Debye 3.01551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 439.6

PM7_COSMO_Volue_cubic_ang 639.34

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 2.6511637781158317

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-henicosa-6,9,12,15-tetraenoate

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

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

InChI 1/C24H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h6-7,9-10,12-13,15-16,23,25H,2-5,8,11,14,17-22H2,1H3,(H2,27,28,29)/f/h27-28H

InChI_3D 1S/C24H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h6-7,9-10,12-13,15-16,23,25H,2-5,8,11,14,17-22H2,1H3,(H2,27,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m1/s1

AuxInfo 1/1/N:10,17,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,20,16,22,23,24,9,27,25,26,28,29,30,31,32/E:(27,28,29)/F:10,17,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,20,16,22,23,24,9,27,25,28,29,26,30,31,32/E:(27,28)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16s18;s17s19;;;s22s23;d9;;s24;;;s9s22;s23;d26s28s29s31;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;s27;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2.5,-7.7942,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2,-6.9282,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;1.5,-6.0622,0;5,3.4641,0;4,-8.6603,0;5,-10.3923,0;4.5,-9.5263,0;2,-8.6603,0;6.5,-12.9904,0;5.366,-9.0263,0;5.134,-12.6244,0;6.866,-11.6244,0;3.5,-7.7942,0;5.5,-11.2583,0;6,-12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.567,-7.1782,0;2.433,-6.6782,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;5,3.9641,0;5,2.9641,0;3.567,-8.9103,0;4.433,-8.4103,0;5.433,-10.1423,0;4.567,-10.6423,0;4.067,-9.7763,0;5.366,-8.5263,0;5.134,-13.1244,0;6.866,-11.1244,0;

Duplicates ChEBI187152

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.sdf

Formula	C₂₄H₄₁O₇P
MW	472.56
InChIKey	QGRGKKKASAUUCG-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	24
Unbranched_Chain	20
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	0
XLogP3	0
XLogP	4.61
logP	5.5356
PSA	123.1
MR	130.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.69231
PM7_Total_Energy_ev	-5746.83535
PM7_Electronic_Energy_ev	-56411.09365
PM7_Dipole_Debye	3.01551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	439.6
PM7_COSMO_Volue_cubic_ang	639.34
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	2.6511637781158317
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-henicosa-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCCCCC(=O)OCC(COP(=O)(O)O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C24H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h6-7,9-10,12-13,15-16,23,25H,2-5,8,11,14,17-22H2,1H3,(H2,27,28,29)/f/h27-28H
InChI_3D	1S/C24H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h6-7,9-10,12-13,15-16,23,25H,2-5,8,11,14,17-22H2,1H3,(H2,27,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m1/s1
AuxInfo	1/1/N:10,17,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,20,16,22,23,24,9,27,25,26,28,29,30,31,32/E:(27,28,29)/F:10,17,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,20,16,22,23,24,9,27,25,28,29,26,30,31,32/E:(27,28)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14;s15;s16s18;s17s19;;;s22s23;d9;;s24;;;s9s22;s23;d26s28s29s31;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;s27;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2.5,-7.7942,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2,-6.9282,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;1.5,-6.0622,0;5,3.4641,0;4,-8.6603,0;5,-10.3923,0;4.5,-9.5263,0;2,-8.6603,0;6.5,-12.9904,0;5.366,-9.0263,0;5.134,-12.6244,0;6.866,-11.6244,0;3.5,-7.7942,0;5.5,-11.2583,0;6,-12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.567,-7.1782,0;2.433,-6.6782,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;5,3.9641,0;5,2.9641,0;3.567,-8.9103,0;4.433,-8.4103,0;5.433,-10.1423,0;4.567,-10.6423,0;4.067,-9.7763,0;5.366,-8.5263,0;5.134,-13.1244,0;6.866,-11.1244,0;
Duplicates	ChEBI187152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187152.sdf