CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195549_p0 (2538281)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey VZPLDAVCTCFBIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.8114

PSA 25.61

MR 65.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.28284

PM7_Total_Energy_ev -2601.69673

PM7_Electronic_Energy_ev -16962.34688

PM7_Dipole_Debye 2.65433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 259.89

PM7_COSMO_Volue_cubic_ang 284.2

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.253942812798472

OPENEYE_Name 1-(5-methoxy-6-methyl-benzofuran-3-yl)-~{N},~{N}-dimethyl-methanamine

SMILES c1c2c(coc2cc(c1OC)C)CN(C)C

Canonical_SMILES COc1cc2c(coc2cc1C)CN(C)C

InChI 1/C13H17NO2/c1-9-5-13-11(6-12(9)15-4)10(8-16-13)7-14(2)3/h5-6,8H,7H2,1-4H3

InChI_3D 1S/C13H17NO2/c1-9-5-13-11(6-12(9)15-4)10(8-16-13)7-14(2)3/h5-6,8H,7H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,2,1,13,3,5,6,4,8,7,14,16,15/E:(2,3)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;;;s6;s10s11s13;s3s7;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;3.0141,-3.2923,0;2.271,-2.6232,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.3939,-1.9335,0;4.7789,-2.5266,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates CHEMBL5195549_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	VZPLDAVCTCFBIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.8114
PSA	25.61
MR	65.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.28284
PM7_Total_Energy_ev	-2601.69673
PM7_Electronic_Energy_ev	-16962.34688
PM7_Dipole_Debye	2.65433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	259.89
PM7_COSMO_Volue_cubic_ang	284.2
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.253942812798472
OPENEYE_Name	1-(5-methoxy-6-methyl-benzofuran-3-yl)-~{N},~{N}-dimethyl-methanamine
SMILES	c1c2c(coc2cc(c1OC)C)CN(C)C
Canonical_SMILES	COc1cc2c(coc2cc1C)CN(C)C
InChI	1/C13H17NO2/c1-9-5-13-11(6-12(9)15-4)10(8-16-13)7-14(2)3/h5-6,8H,7H2,1-4H3
InChI_3D	1S/C13H17NO2/c1-9-5-13-11(6-12(9)15-4)10(8-16-13)7-14(2)3/h5-6,8H,7H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,2,1,13,3,5,6,4,8,7,14,16,15/E:(2,3)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;;;s6;s10s11s13;s3s7;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;3.0141,-3.2923,0;2.271,-2.6232,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.3939,-1.9335,0;4.7789,-2.5266,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	CHEMBL5195549_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p0.sdf