CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4857_m1_s0 (2013)

Formula C₁₆H₂₆NO₄

MW 296.39

InChIKey AQNDDEOPVVGCPG-YRCZFQOJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 0.5037

PSA 72.37

MR 82.8622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.53532

PM7_Total_Energy_ev -3677.62213

PM7_Electronic_Energy_ev -25489.44257

PM7_Dipole_Debye 23.78829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 360.98

PM7_COSMO_Volue_cubic_ang 385.05

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 7.538542617712273

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-(3-methoxy-3-oxo-propyl)phenoxy]propyl]-isopropyl-ammonium

SMILES c1cc(ccc1CCC(=O)OC)OCC(C[NH2+]C(C)C)O

Canonical_SMILES COC(=O)CCc1ccc(cc1)OC[C@H](C[NH2+]C(C)C)O

InChI 1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1/fC16H26NO4/h17H/q+1

InChI_3D 1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,11,3,4,12,13,14,15,5,16,6,7,17,19,18,21,20/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s11;;;s8s9;s13s14;s13s15;d7;s16;s6s14;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-4.8301,4.6444,0;-3.8301,6.3764,0;.866,-4.5,0;0,-1,0;0,-2,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,-3.5,0;-1.2321,4.8764,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-1.4821,5.3094,0;

Duplicates ChEBI4857_m1_s0;ChEBI60074_p7;ChEBI60075_p7;ChEBI88206_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.sdf

Formula	C₁₆H₂₆NO₄
MW	296.39
InChIKey	AQNDDEOPVVGCPG-YRCZFQOJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	0.5037
PSA	72.37
MR	82.8622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.53532
PM7_Total_Energy_ev	-3677.62213
PM7_Electronic_Energy_ev	-25489.44257
PM7_Dipole_Debye	23.78829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	360.98
PM7_COSMO_Volue_cubic_ang	385.05
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	7.538542617712273
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-(3-methoxy-3-oxo-propyl)phenoxy]propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CCC(=O)OC)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	COC(=O)CCc1ccc(cc1)OC[C@H](C[NH2+]C(C)C)O
InChI	1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1/fC16H26NO4/h17H/q+1
InChI_3D	1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,11,3,4,12,13,14,15,5,16,6,7,17,19,18,21,20/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s11;;;s8s9;s13s14;s13s15;d7;s16;s6s14;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-4.8301,4.6444,0;-3.8301,6.3764,0;.866,-4.5,0;0,-1,0;0,-2,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,-3.5,0;-1.2321,4.8764,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-1.4821,5.3094,0;
Duplicates	ChEBI4857_m1_s0;ChEBI60074_p7;ChEBI60075_p7;ChEBI88206_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4857_m1_s0.sdf