CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103436_s0_p7 (3541)

Formula C₁₃H₂₂NO₂

MW 224.32

InChIKey AZSJYUNXTSRXEI-LXASSSJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 2.46

logP 0.7793

PSA 22.9

MR 67.7737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.4744

PM7_Total_Energy_ev -2663.66767

PM7_Electronic_Energy_ev -18456.2298

PM7_Dipole_Debye 13.43918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev -3.694

PM7_COSMO_Area_square_ang 272.96

PM7_COSMO_Volue_cubic_ang 308.71

PM7_Electron_Affinity_ev 3.694

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -7.413

PM7_Electronigativity_ev 7.413

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 7.388084027964506

OPENEYE_Name [(1~{S})-2-(2,5-dimethoxyphenyl)-1-methyl-ethyl]-dimethyl-ammonium

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

Canonical_SMILES COc1ccc(cc1C[C@@H]([NH+](C)C)C)OC

InChI 1/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/p+1/fC13H22NO2/h14H/q+1

InChI_3D 1S/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,12,3,13,4,5,6,14,15,16/E:(2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s4;s7s12;s8s9s13;s5s10;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.0999,1.6301,0;2.9725,3.8625,0;4.3375,3.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;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;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;3.7187,2.5613,0;

Duplicates CHEMBL103436_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.sdf

Formula	C₁₃H₂₂NO₂
MW	224.32
InChIKey	AZSJYUNXTSRXEI-LXASSSJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	2.46
logP	0.7793
PSA	22.9
MR	67.7737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.4744
PM7_Total_Energy_ev	-2663.66767
PM7_Electronic_Energy_ev	-18456.2298
PM7_Dipole_Debye	13.43918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	-3.694
PM7_COSMO_Area_square_ang	272.96
PM7_COSMO_Volue_cubic_ang	308.71
PM7_Electron_Affinity_ev	3.694
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-7.413
PM7_Electronigativity_ev	7.413
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	7.388084027964506
OPENEYE_Name	[(1~{S})-2-(2,5-dimethoxyphenyl)-1-methyl-ethyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1OC)CC(C)[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1C[C@@H]([NH+](C)C)C)OC
InChI	1/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/p+1/fC13H22NO2/h14H/q+1
InChI_3D	1S/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,12,3,13,4,5,6,14,15,16/E:(2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s4;s7s12;s8s9s13;s5s10;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.0999,1.6301,0;2.9725,3.8625,0;4.3375,3.4925,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;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;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;3.7187,2.5613,0;
Duplicates	CHEMBL103436_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p7.sdf