CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46937 (13735)

Formula C₁₆H₂₇N₂O

MW 263.4

InChIKey PYEBKOFMWAMBFV-IQTIZZTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.1914

PSA 29.1

MR 81.9031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.64468

PM7_Total_Energy_ev -2991.59681

PM7_Electronic_Energy_ev -23635.68939

PM7_Dipole_Debye 11.79987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.491

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 309.46

PM7_COSMO_Volue_cubic_ang 365.01

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 11.491

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -7.6885

PM7_Electronigativity_ev 7.6885

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 7.772916798159105

OPENEYE_Name [2-(2,6-dimethylanilino)-2-oxo-ethyl]-triethyl-ammonium

SMILES c1cc(c(c(c1)C)NC(=O)C[N+](CC)(CC)CC)C

Canonical_SMILES CC[N+](CC(=O)Nc1c(C)cccc1C)(CC)CC

InChI 1/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1/fC16H27N2O/h17H/q+1

InChI_3D 1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1

AuxInfo 1/5/N:10,11,12,8,9,14,15,16,1,2,3,13,4,5,7,6,17,18,19/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)/F:m/E:m/CRV:18+1,19-1/rA:46nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;;s7;s10;s11;s12;s6s7;s13s14s15s16;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;.866,8.2604,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;.866,7.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;.366,8.2604,0;1.366,8.2604,0;.866,8.7604,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;.366,7.2604,0;1.366,7.2604,0;-.433,4.0104,0;

Duplicates ChEBI46937

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.sdf

Formula	C₁₆H₂₇N₂O
MW	263.4
InChIKey	PYEBKOFMWAMBFV-IQTIZZTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.1914
PSA	29.1
MR	81.9031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.64468
PM7_Total_Energy_ev	-2991.59681
PM7_Electronic_Energy_ev	-23635.68939
PM7_Dipole_Debye	11.79987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.491
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	309.46
PM7_COSMO_Volue_cubic_ang	365.01
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	11.491
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-7.6885
PM7_Electronigativity_ev	7.6885
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	7.772916798159105
OPENEYE_Name	[2-(2,6-dimethylanilino)-2-oxo-ethyl]-triethyl-ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)C[N+](CC)(CC)CC)C
Canonical_SMILES	CC[N+](CC(=O)Nc1c(C)cccc1C)(CC)CC
InChI	1/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1/fC16H27N2O/h17H/q+1
InChI_3D	1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1
AuxInfo	1/5/N:10,11,12,8,9,14,15,16,1,2,3,13,4,5,7,6,17,18,19/E:(1,2,3)(4,5)(6,7,8)(10,11)(13,14)/F:m/E:m/CRV:18+1,19-1/rA:46nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;;s7;s10;s11;s12;s6s7;s13s14s15s16;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;.866,8.2604,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;.866,7.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;.366,8.2604,0;1.366,8.2604,0;.866,8.7604,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;.366,7.2604,0;1.366,7.2604,0;-.433,4.0104,0;
Duplicates	ChEBI46937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46937.sdf