CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34120_s0 (10687)

Formula C₃₂H₆₀NO₁₀P

MW 649.8

InChIKey LQATVQHXAXOSAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.3

logP 6.0488

PSA 155.47

MR 173.766

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.35558

PM7_Total_Energy_ev -8058.1183

PM7_Electronic_Energy_ev -95305.46895

PM7_Dipole_Debye 17.9431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 596.34

PM7_COSMO_Volue_cubic_ang 878.82

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.8927825203252033

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{S})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@@H](/C=C/C=O)O)CO[P@](=O)(OCC[N+](C)(C)C)O

InChI 1/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3

InChI_3D 1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t29-,30+/m0/s1

AuxInfo 1/0/N:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,1,26,2,10,11,27,3,28,29,30,31,32,4,5,33,35,39,36,37,34,38,40,42,43,41,44/E:(2,3,4)(38,39)/CRV:33+1,38-1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;;;s4;s5;s6;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s14;;s27;;;s2s26;s29s30;s7s8s9s27;;d3;d4;d5;;s31;s4s29;s5s32;s28;s30;s34d38s42s43;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s39;/rC:;-.5,-.866,0;-.5,.866,0;-7.866,-2.5,0;-5.5,-.866,0;-7.866,-17.5,0;-7,8,0;-8,7,0;-6,7,0;-7.866,-3.5,0;-4.5,-.866,0;-7.866,-16.5,0;-7.866,-4.5,0;-3.5,-.866,0;-7.866,-15.5,0;-7.866,-5.5,0;-7.866,-14.5,0;-7.866,-6.5,0;-7.866,-13.5,0;-7.866,-7.5,0;-7.866,-12.5,0;-7.866,-8.5,0;-7.866,-11.5,0;-7.866,-9.5,0;-7.866,-10.5,0;-2.5,-.866,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-1.5,-.866,0;-7,0,0;-7,7,0;-6,3,0;0,1.7321,0;-8.7321,-2,0;-6,-1.732,0;-8,3,0;-1.5,-1.866,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-8.366,-17.5,0;-7.366,-17.5,0;-7.866,-18,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-7.366,-16.5,0;-8.366,-16.5,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-1.366,0;-3.5,-.366,0;-7.366,-15.5,0;-8.366,-15.5,0;-8.366,-5.5,0;-7.366,-5.5,0;-7.366,-14.5,0;-8.366,-14.5,0;-8.366,-6.5,0;-7.366,-6.5,0;-7.366,-13.5,0;-8.366,-13.5,0;-8.366,-7.5,0;-7.366,-7.5,0;-7.366,-12.5,0;-8.366,-12.5,0;-8.366,-8.5,0;-7.366,-8.5,0;-7.366,-11.5,0;-8.366,-11.5,0;-8.366,-9.5,0;-7.366,-9.5,0;-7.366,-10.5,0;-8.366,-10.5,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-1.5,-.366,0;-7.5,0,0;-1.067,-2.116,0;

Duplicates ChEBI34120_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.sdf

Formula	C₃₂H₆₀NO₁₀P
MW	649.8
InChIKey	LQATVQHXAXOSAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.3
logP	6.0488
PSA	155.47
MR	173.766
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.35558
PM7_Total_Energy_ev	-8058.1183
PM7_Electronic_Energy_ev	-95305.46895
PM7_Dipole_Debye	17.9431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	596.34
PM7_COSMO_Volue_cubic_ang	878.82
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.8927825203252033
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{S})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@@H](/C=C/C=O)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3
InChI_3D	1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t29-,30+/m0/s1
AuxInfo	1/0/N:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,1,26,2,10,11,27,3,28,29,30,31,32,4,5,33,35,39,36,37,34,38,40,42,43,41,44/E:(2,3,4)(38,39)/CRV:33+1,38-1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;;;s4;s5;s6;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s14;;s27;;;s2s26;s29s30;s7s8s9s27;;d3;d4;d5;;s31;s4s29;s5s32;s28;s30;s34d38s42s43;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s39;/rC:;-.5,-.866,0;-.5,.866,0;-7.866,-2.5,0;-5.5,-.866,0;-7.866,-17.5,0;-7,8,0;-8,7,0;-6,7,0;-7.866,-3.5,0;-4.5,-.866,0;-7.866,-16.5,0;-7.866,-4.5,0;-3.5,-.866,0;-7.866,-15.5,0;-7.866,-5.5,0;-7.866,-14.5,0;-7.866,-6.5,0;-7.866,-13.5,0;-7.866,-7.5,0;-7.866,-12.5,0;-7.866,-8.5,0;-7.866,-11.5,0;-7.866,-9.5,0;-7.866,-10.5,0;-2.5,-.866,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-1.5,-.866,0;-7,0,0;-7,7,0;-6,3,0;0,1.7321,0;-8.7321,-2,0;-6,-1.732,0;-8,3,0;-1.5,-1.866,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-8.366,-17.5,0;-7.366,-17.5,0;-7.866,-18,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-7.366,-16.5,0;-8.366,-16.5,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-1.366,0;-3.5,-.366,0;-7.366,-15.5,0;-8.366,-15.5,0;-8.366,-5.5,0;-7.366,-5.5,0;-7.366,-14.5,0;-8.366,-14.5,0;-8.366,-6.5,0;-7.366,-6.5,0;-7.366,-13.5,0;-8.366,-13.5,0;-8.366,-7.5,0;-7.366,-7.5,0;-7.366,-12.5,0;-8.366,-12.5,0;-8.366,-8.5,0;-7.366,-8.5,0;-7.366,-11.5,0;-8.366,-11.5,0;-8.366,-9.5,0;-7.366,-9.5,0;-7.366,-10.5,0;-8.366,-10.5,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-1.5,-.366,0;-7.5,0,0;-1.067,-2.116,0;
Duplicates	ChEBI34120_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34120_s0.sdf