CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189274 (103523)

Formula C₁₃H₂₂NO

MW 208.32

InChIKey RXYWAURTGUPANZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.3884

PSA 9.23

MR 64.4684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.52072

PM7_Total_Energy_ev -2368.4675

PM7_Electronic_Energy_ev -16327.96394

PM7_Dipole_Debye 14.80153

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -4.284

PM7_COSMO_Area_square_ang 264.34

PM7_COSMO_Volue_cubic_ang 300.26

PM7_Electron_Affinity_ev 4.284

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -8.045

PM7_Electronigativity_ev 8.045

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 8.604363865993086

OPENEYE_Name 2-(2,6-dimethylphenoxy)ethyl-trimethyl-ammonium

SMILES c1cc(c(c(c1)C)OCC[N+](C)(C)C)C

Canonical_SMILES Cc1cccc(c1OCC[N+](C)(C)C)C

InChI 1/C13H22NO/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1

InChI_3D 1S/C13H22NO/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,12,13,4,5,6,14,15/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:14+1/rA:37nCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;;;s12;s9s10s11s12;s6s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;3.4641,5.7604,0;3.0981,4.3944,0;2.0981,6.1264,0;1.7321,4.7604,0;.866,4.2604,0;2.5981,5.2604,0;0,3.7604,0;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;3.2141,6.1934,0;3.7141,5.3274,0;3.8971,6.0104,0;3.5311,4.6444,0;2.6651,4.1444,0;3.3481,3.9614,0;2.5311,6.3764,0;1.6651,5.8764,0;1.8481,6.5594,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;

Duplicates ChEBI189274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.sdf

Formula	C₁₃H₂₂NO
MW	208.32
InChIKey	RXYWAURTGUPANZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.3884
PSA	9.23
MR	64.4684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.52072
PM7_Total_Energy_ev	-2368.4675
PM7_Electronic_Energy_ev	-16327.96394
PM7_Dipole_Debye	14.80153
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-4.284
PM7_COSMO_Area_square_ang	264.34
PM7_COSMO_Volue_cubic_ang	300.26
PM7_Electron_Affinity_ev	4.284
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-8.045
PM7_Electronigativity_ev	8.045
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	8.604363865993086
OPENEYE_Name	2-(2,6-dimethylphenoxy)ethyl-trimethyl-ammonium
SMILES	c1cc(c(c(c1)C)OCC[N+](C)(C)C)C
Canonical_SMILES	Cc1cccc(c1OCC[N+](C)(C)C)C
InChI	1/C13H22NO/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1
InChI_3D	1S/C13H22NO/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,12,13,4,5,6,14,15/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:14+1/rA:37nCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;;;s12;s9s10s11s12;s6s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;3.4641,5.7604,0;3.0981,4.3944,0;2.0981,6.1264,0;1.7321,4.7604,0;.866,4.2604,0;2.5981,5.2604,0;0,3.7604,0;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;3.2141,6.1934,0;3.7141,5.3274,0;3.8971,6.0104,0;3.5311,4.6444,0;2.6651,4.1444,0;3.3481,3.9614,0;2.5311,6.3764,0;1.6651,5.8764,0;1.8481,6.5594,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;
Duplicates	ChEBI189274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189274.sdf