CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190622_s0 (104553)

Formula C₂₁H₄₀NO₄

MW 370.55

InChIKey ABVVZYXTZLEOHP-WHAPRVRNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.5562

PSA 63.6

MR 108.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.00481

PM7_Total_Energy_ev -4481.91358

PM7_Electronic_Energy_ev -38121.33547

PM7_Dipole_Debye 25.68341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 445.53

PM7_COSMO_Volue_cubic_ang 525.96

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -7.518

PM7_Electronigativity_ev 7.518

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 8.370901066350712

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-tetradec-9-enoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CCCC

Canonical_SMILES CCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O

InChI 1/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1/fC21H40NO4/h23H/q+1

InChI_3D 1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+/t19-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,12,11,20,21,3,4,22,23,25,24,26/E:(2,3,4)(23,24)/F:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,12,11,20,21,3,4,22,25,23,24,26/E:(2,3,4)/CRV:22+1,24-1/rA:66cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s13;s10;s12;s15;s16;s17s18;;s11s20;s6s7s8s20;d3;d4;s3;s4s21;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s25;/rC:;-.5,-.866,0;-12,-1.7321,0;-8.5,-.866,0;-2,3.4641,0;-10,-4.7321,0;-11,-3.7321,0;-9,-3.7321,0;-.5,.866,0;-1.5,-.866,0;-11,-1.7321,0;-7.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-10,-2.7321,0;-10,-1.7321,0;-10,-3.7321,0;-12.5,-.866,0;-9,0,0;-12.5,-2.5981,0;-9,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.5,-4.7321,0;-10.5,-4.7321,0;-10,-5.2321,0;-11,-3.2321,0;-11,-4.2321,0;-11.5,-3.7321,0;-9,-3.2321,0;-9,-4.2321,0;-8.5,-3.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-11,-1.2321,0;-11,-2.2321,0;-7.5,-1.366,0;-7.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-10,-1.2321,0;-13,-2.5981,0;

Duplicates ChEBI190622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.sdf

Formula	C₂₁H₄₀NO₄
MW	370.55
InChIKey	ABVVZYXTZLEOHP-WHAPRVRNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.5562
PSA	63.6
MR	108.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.00481
PM7_Total_Energy_ev	-4481.91358
PM7_Electronic_Energy_ev	-38121.33547
PM7_Dipole_Debye	25.68341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	445.53
PM7_COSMO_Volue_cubic_ang	525.96
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-7.518
PM7_Electronigativity_ev	7.518
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	8.370901066350712
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-tetradec-9-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1/fC21H40NO4/h23H/q+1
InChI_3D	1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+/t19-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,12,11,20,21,3,4,22,23,25,24,26/E:(2,3,4)(23,24)/F:5,6,7,8,13,14,9,1,2,10,15,17,19,18,16,12,11,20,21,3,4,22,25,23,24,26/E:(2,3,4)/CRV:22+1,24-1/rA:66cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s13;s10;s12;s15;s16;s17s18;;s11s20;s6s7s8s20;d3;d4;s3;s4s21;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s25;/rC:;-.5,-.866,0;-12,-1.7321,0;-8.5,-.866,0;-2,3.4641,0;-10,-4.7321,0;-11,-3.7321,0;-9,-3.7321,0;-.5,.866,0;-1.5,-.866,0;-11,-1.7321,0;-7.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-10,-2.7321,0;-10,-1.7321,0;-10,-3.7321,0;-12.5,-.866,0;-9,0,0;-12.5,-2.5981,0;-9,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.5,-4.7321,0;-10.5,-4.7321,0;-10,-5.2321,0;-11,-3.2321,0;-11,-4.2321,0;-11.5,-3.7321,0;-9,-3.2321,0;-9,-4.2321,0;-8.5,-3.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-11,-1.2321,0;-11,-2.2321,0;-7.5,-1.366,0;-7.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-10,-1.2321,0;-13,-2.5981,0;
Duplicates	ChEBI190622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190622_s0.sdf