CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34121_s0 (10688)

Formula C₃₂H₅₈NO₁₁P

MW 663.78

InChIKey PEZXEQJZQAVYCZ-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.66

logP 6.1427

PSA 172.54

MR 174.376

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.65881

PM7_Total_Energy_ev -8327.10929

PM7_Electronic_Energy_ev -95933.44853

PM7_Dipole_Debye 18.64372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -1.822

PM7_COSMO_Area_square_ang 611.5

PM7_COSMO_Volue_cubic_ang 873.92

PM7_Electron_Affinity_ev 1.822

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 6.22

PM7_Global_Hardness_ev 3.11

PM7_Global_Softness_ev 0.3215434083601286

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.7775

PM7_Electrophilicity_ev 3.9107112540192928

OPENEYE_Name [(2~{R})-2-[(~{E})-7-carboxy-5-oxo-hept-6-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C32H58NO11P/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/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/f/h35H

InChI_3D 1S/C32H58NO11P/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/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t29-/m1/s1

AuxInfo 1/2/N:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,11,12,13,1,2,28,29,30,31,3,32,4,5,6,33,35,36,40,37,38,34,39,41,43,44,42,45/E:(2,3,4)(35,36)(39,40)/F:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,11,12,13,1,2,28,29,30,31,3,32,4,5,6,33,35,40,36,37,38,34,39,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:33+1,39-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s3;s5;s6;s7;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s8s9s10s28;;d3;d4;d5;d6;;s4;s5s30;s6s32;s29;s31;s34d39s43s44;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6.866,17.5,0;-6,-8,0;-7,-7,0;-5,-7,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6.866,16.5,0;-2.5,.866,0;-6.866,4.5,0;-6.866,15.5,0;-6.866,5.5,0;-6.866,14.5,0;-6.866,6.5,0;-6.866,13.5,0;-6.866,7.5,0;-6.866,12.5,0;-6.866,8.5,0;-6.866,11.5,0;-6.866,9.5,0;-6.866,10.5,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;-5,-3,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-7,-3,0;-.5,-2.5981,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.366,17.5,0;-6.366,17.5,0;-6.866,18,0;-5.5,-8,0;-6.5,-8,0;-6,-8.5,0;-7,-7.5,0;-7,-6.5,0;-7.5,-7,0;-5,-6.5,0;-5,-7.5,0;-4.5,-7,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-6.366,16.5,0;-7.366,16.5,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-6.366,15.5,0;-7.366,15.5,0;-7.366,5.5,0;-6.366,5.5,0;-6.366,14.5,0;-7.366,14.5,0;-7.366,6.5,0;-6.366,6.5,0;-6.366,13.5,0;-7.366,13.5,0;-7.366,7.5,0;-6.366,7.5,0;-6.366,12.5,0;-7.366,12.5,0;-7.366,8.5,0;-6.366,8.5,0;-6.366,11.5,0;-7.366,11.5,0;-7.366,9.5,0;-6.366,9.5,0;-6.366,10.5,0;-7.366,10.5,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-.25,-3.0311,0;

Duplicates ChEBI34121_s0;ChEBI186351_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.sdf

Formula	C₃₂H₅₈NO₁₁P
MW	663.78
InChIKey	PEZXEQJZQAVYCZ-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.66
logP	6.1427
PSA	172.54
MR	174.376
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.65881
PM7_Total_Energy_ev	-8327.10929
PM7_Electronic_Energy_ev	-95933.44853
PM7_Dipole_Debye	18.64372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-1.822
PM7_COSMO_Area_square_ang	611.5
PM7_COSMO_Volue_cubic_ang	873.92
PM7_Electron_Affinity_ev	1.822
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	6.22
PM7_Global_Hardness_ev	3.11
PM7_Global_Softness_ev	0.3215434083601286
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.7775
PM7_Electrophilicity_ev	3.9107112540192928
OPENEYE_Name	[(2~{R})-2-[(~{E})-7-carboxy-5-oxo-hept-6-enoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C32H58NO11P/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/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/f/h35H
InChI_3D	1S/C32H58NO11P/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/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t29-/m1/s1
AuxInfo	1/2/N:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,11,12,13,1,2,28,29,30,31,3,32,4,5,6,33,35,36,40,37,38,34,39,41,43,44,42,45/E:(2,3,4)(35,36)(39,40)/F:7,8,9,10,14,17,19,21,23,25,27,26,24,22,20,18,16,15,11,12,13,1,2,28,29,30,31,3,32,4,5,6,33,35,40,36,37,38,34,39,41,43,44,42,45/E:(2,3,4)(39,40)/CRV:33+1,39-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;;;s3;s5;s6;s7;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s8s9s10s28;;d3;d4;d5;d6;;s4;s5s30;s6s32;s29;s31;s34d39s43s44;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6.866,17.5,0;-6,-8,0;-7,-7,0;-5,-7,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6.866,16.5,0;-2.5,.866,0;-6.866,4.5,0;-6.866,15.5,0;-6.866,5.5,0;-6.866,14.5,0;-6.866,6.5,0;-6.866,13.5,0;-6.866,7.5,0;-6.866,12.5,0;-6.866,8.5,0;-6.866,11.5,0;-6.866,9.5,0;-6.866,10.5,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;-5,-3,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-7,-3,0;-.5,-2.5981,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.366,17.5,0;-6.366,17.5,0;-6.866,18,0;-5.5,-8,0;-6.5,-8,0;-6,-8.5,0;-7,-7.5,0;-7,-6.5,0;-7.5,-7,0;-5,-6.5,0;-5,-7.5,0;-4.5,-7,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-6.366,16.5,0;-7.366,16.5,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-6.366,15.5,0;-7.366,15.5,0;-7.366,5.5,0;-6.366,5.5,0;-6.366,14.5,0;-7.366,14.5,0;-7.366,6.5,0;-6.366,6.5,0;-6.366,13.5,0;-7.366,13.5,0;-7.366,7.5,0;-6.366,7.5,0;-6.366,12.5,0;-7.366,12.5,0;-7.366,8.5,0;-6.366,8.5,0;-6.366,11.5,0;-7.366,11.5,0;-7.366,9.5,0;-6.366,9.5,0;-6.366,10.5,0;-7.366,10.5,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-.25,-3.0311,0;
Duplicates	ChEBI34121_s0;ChEBI186351_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34121_s0.sdf