CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180768 (96551)

Formula C₂₃H₃₇O₇P

MW 456.51

InChIKey DKFJPTBTSHHMCQ-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 22

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 3.46

logP 4.9215

PSA 123.1

MR 124.824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.55182

PM7_Total_Energy_ev -5569.29021

PM7_Electronic_Energy_ev -52643.66203

PM7_Dipole_Debye 1.84282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 422.47

PM7_COSMO_Volue_cubic_ang 605.66

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.775987341772152

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

InChI 1/C23H37O7P/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/h3-4,6-7,9-10,12-13,15-16,22,24H,2,5,8,11,14,17-21H2,1H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C23H37O7P/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/h3-4,6-7,9-10,12-13,15-16,22,24H,2,5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-/m1/s1

AuxInfo 1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,11,26,24,25,27,28,29,30,31/E:(26,27,28)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,11,26,24,27,28,25,29,30,31/E:(26,27)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;;;s21s22;d11;;s23;;;s11s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;4,-10.3923,0;5,-12.1244,0;4.5,-11.2583,0;2,-10.3923,0;6.5,-14.7224,0;5.366,-10.7583,0;5.134,-14.3564,0;6.866,-13.3564,0;3.5,-9.5263,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;4.067,-11.5083,0;5.366,-10.2583,0;5.134,-14.8564,0;6.866,-12.8564,0;

Duplicates ChEBI180768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.sdf

Formula	C₂₃H₃₇O₇P
MW	456.51
InChIKey	DKFJPTBTSHHMCQ-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	22
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	3.46
logP	4.9215
PSA	123.1
MR	124.824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.55182
PM7_Total_Energy_ev	-5569.29021
PM7_Electronic_Energy_ev	-52643.66203
PM7_Dipole_Debye	1.84282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	422.47
PM7_COSMO_Volue_cubic_ang	605.66
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.775987341772152
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C23H37O7P/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/h3-4,6-7,9-10,12-13,15-16,22,24H,2,5,8,11,14,17-21H2,1H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C23H37O7P/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/h3-4,6-7,9-10,12-13,15-16,22,24H,2,5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
AuxInfo	1/1/N:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,11,26,24,25,27,28,29,30,31/E:(26,27,28)/F:12,17,9,7,15,5,3,13,1,2,14,4,6,16,8,10,18,20,19,21,22,23,11,26,24,27,28,25,29,30,31/E:(26,27)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10;s11;s18s19;;;s21s22;d11;;s23;;;s11s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-2,6.9282,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;1.5,-7.7942,0;4,-10.3923,0;5,-12.1244,0;4.5,-11.2583,0;2,-10.3923,0;6.5,-14.7224,0;5.366,-10.7583,0;5.134,-14.3564,0;6.866,-13.3564,0;3.5,-9.5263,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;1.933,-7.5442,0;1.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;4.067,-11.5083,0;5.366,-10.2583,0;5.134,-14.8564,0;6.866,-12.8564,0;
Duplicates	ChEBI180768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180768.sdf