CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180547_s0 (96359)

Formula C₂₃H₄₁O₇P

MW 460.55

InChIKey GSDLIEVAGUEBCL-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 24

Unbranched_Chain 19

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 4.77

logP 5.3695

PSA 123.1

MR 125.772

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.1882

PM7_Total_Energy_ev -5624.71303

PM7_Electronic_Energy_ev -54949.5658

PM7_Dipole_Debye 1.20483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 431.25

PM7_COSMO_Volue_cubic_ang 619.03

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.6909858203916275

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)O)O

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

InChI 1/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h9-10,12-13,15-16,22,24H,2-8,11,14,17-21H2,1H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h9-10,12-13,15-16,22,24H,2-8,11,14,17-21H2,1H3,(H2,26,27,28)/b10-9-,13-12-,16-15-/t22-/m0/s1

AuxInfo 1/1/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,26,24,25,27,28,29,30,31/E:(26,27,28)/F:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,26,24,27,28,25,29,30,31/E:(26,27)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d7;;s23;;;s7s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s8;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;s26;s27;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-2,6.9282,0;-6.5,11.2583,0;-5.366,7.2942,0;-5.134,10.8923,0;-6.866,9.8923,0;-3.5,6.0622,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-5.366,6.7942,0;-5.134,11.3923,0;-6.866,9.3923,0;

Duplicates ChEBI180547_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.sdf

Formula	C₂₃H₄₁O₇P
MW	460.55
InChIKey	GSDLIEVAGUEBCL-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	24
Unbranched_Chain	19
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	4.77
logP	5.3695
PSA	123.1
MR	125.772
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.1882
PM7_Total_Energy_ev	-5624.71303
PM7_Electronic_Energy_ev	-54949.5658
PM7_Dipole_Debye	1.20483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	431.25
PM7_COSMO_Volue_cubic_ang	619.03
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.6909858203916275
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h9-10,12-13,15-16,22,24H,2-8,11,14,17-21H2,1H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h9-10,12-13,15-16,22,24H,2-8,11,14,17-21H2,1H3,(H2,26,27,28)/b10-9-,13-12-,16-15-/t22-/m0/s1
AuxInfo	1/1/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,26,24,25,27,28,29,30,31/E:(26,27,28)/F:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,26,24,27,28,25,29,30,31/E:(26,27)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d7;;s23;;;s7s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s8;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;s26;s27;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-4,6.9282,0;-5,8.6603,0;-4.5,7.7942,0;-2,6.9282,0;-6.5,11.2583,0;-5.366,7.2942,0;-5.134,10.8923,0;-6.866,9.8923,0;-3.5,6.0622,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-5.366,6.7942,0;-5.134,11.3923,0;-6.866,9.3923,0;
Duplicates	ChEBI180547_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180547_s0.sdf