CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103779_p7 (3890)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey FLGXFZDJPYGBNA-YLKODNCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 0.3908

PSA 22.9

MR 62.9667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.48461

PM7_Total_Energy_ev -2513.67448

PM7_Electronic_Energy_ev -16230.79261

PM7_Dipole_Debye 12.72175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 266.64

PM7_COSMO_Volue_cubic_ang 283.36

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -7.4785

PM7_Electronigativity_ev 7.4785

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 7.70463731230197

OPENEYE_Name 2-(2,5-dimethoxyphenyl)ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1OC)CC[NH+](C)C)OC

Canonical_SMILES COc1ccc(cc1CC[NH+](C)C)OC

InChI 1/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3/p+1/fC12H20NO2/h13H/q+1

InChI_3D 1S/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.9674,2.1275,0;3.5974,.7626,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.7187,2.5613,0;4.2162,1.6938,0;4.4012,2.3763,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.0362,2.7463,0;2.6662,1.3814,0;

Duplicates CHEMBL103779_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	FLGXFZDJPYGBNA-YLKODNCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	0.3908
PSA	22.9
MR	62.9667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.48461
PM7_Total_Energy_ev	-2513.67448
PM7_Electronic_Energy_ev	-16230.79261
PM7_Dipole_Debye	12.72175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	266.64
PM7_COSMO_Volue_cubic_ang	283.36
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-7.4785
PM7_Electronigativity_ev	7.4785
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	7.70463731230197
OPENEYE_Name	2-(2,5-dimethoxyphenyl)ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1OC)CC[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1CC[NH+](C)C)OC
InChI	1/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.9674,2.1275,0;3.5974,.7626,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.7187,2.5613,0;4.2162,1.6938,0;4.4012,2.3763,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.0362,2.7463,0;2.6662,1.3814,0;
Duplicates	CHEMBL103779_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103779_p7.sdf