CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34119_s0 (10686)

Formula C₃₂H₆₀NO₁₁P

MW 665.8

InChIKey URBBRAZIPCKXJD-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.64

logP 5.9345

PSA 175.7

MR 175.337

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -588.04511

PM7_Total_Energy_ev -8354.0805

PM7_Electronic_Energy_ev -99676.32834

PM7_Dipole_Debye 13.62053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 589.15

PM7_COSMO_Volue_cubic_ang 893.52

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 2.822939515575683

OPENEYE_Name [(2~{R})-2-[(~{E},5~{S})-7-carboxy-5-hydroxy-hept-6-enoyl]oxy-3-hexadecanoyloxy-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)O

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

InChI 1/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/f/h35H

InChI_3D 1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t28-,29+/m0/s1

AuxInfo 1/2/N:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,26,10,11,2,1,27,28,29,30,31,32,3,4,5,33,40,35,39,36,37,34,38,41,43,44,42,45/E:(2,3,4)(35,36)(39,40)/F:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,26,10,11,2,1,27,28,29,30,31,32,3,4,5,33,40,39,35,36,37,34,38,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:33+1,39-1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s3;s31;s4s29;s5s32;s28;s30;s34d38s43s44;s1;s2;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;s40;/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;-1.5,.866,0;-8.7321,-2,0;-6,-1.732,0;-8,3,0;0,1.7321,0;-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;-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;-.25,2.1651,0;-1.067,-2.116,0;

Duplicates ChEBI34119_s0;ChEBI185500_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.sdf

Formula	C₃₂H₆₀NO₁₁P
MW	665.8
InChIKey	URBBRAZIPCKXJD-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.64
logP	5.9345
PSA	175.7
MR	175.337
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-588.04511
PM7_Total_Energy_ev	-8354.0805
PM7_Electronic_Energy_ev	-99676.32834
PM7_Dipole_Debye	13.62053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	589.15
PM7_COSMO_Volue_cubic_ang	893.52
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	2.822939515575683
OPENEYE_Name	[(2~{R})-2-[(~{E},5~{S})-7-carboxy-5-hydroxy-hept-6-enoyl]oxy-3-hexadecanoyloxy-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)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@@H](/C=C/C(=O)O)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/f/h35H
InChI_3D	1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t28-,29+/m0/s1
AuxInfo	1/2/N:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,26,10,11,2,1,27,28,29,30,31,32,3,4,5,33,40,35,39,36,37,34,38,41,43,44,42,45/E:(2,3,4)(35,36)(39,40)/F:6,7,8,9,12,15,17,19,21,23,25,24,22,20,18,16,13,14,26,10,11,2,1,27,28,29,30,31,32,3,4,5,33,40,39,35,36,37,34,38,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:33+1,39-1/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s3;s31;s4s29;s5s32;s28;s30;s34d38s43s44;s1;s2;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;s40;/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;-1.5,.866,0;-8.7321,-2,0;-6,-1.732,0;-8,3,0;0,1.7321,0;-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;-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;-.25,2.1651,0;-1.067,-2.116,0;
Duplicates	ChEBI34119_s0;ChEBI185500_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34119_s0.sdf