CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195549_p7 (2538282)

Formula C₁₃H₁₈NO₂

MW 220.29

InChIKey VZPLDAVCTCFBIG-LJNFTWICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

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 2.51

logP 1.3943

PSA 26.81

MR 66.4057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.34565

PM7_Total_Energy_ev -2608.91878

PM7_Electronic_Energy_ev -17254.17447

PM7_Dipole_Debye 12.75747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.107

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 261.17

PM7_COSMO_Volue_cubic_ang 288.13

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 12.107

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -8.0835

PM7_Electronigativity_ev 8.0835

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 8.120165558593264

OPENEYE_Name (5-methoxy-6-methyl-benzofuran-3-yl)methyl-dimethyl-ammonium

SMILES c1c2c(coc2cc(c1OC)C)C[NH+](C)C

Canonical_SMILES COc1cc2c(cc1C)occ2C[NH+](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/p+1/fC13H18NO2/h14H/q+1

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/p+1

AuxInfo 1/1/N:9,10,11,12,2,1,13,3,5,6,4,8,7,14,16,15/E:(2,3)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s14;/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;4.2628,-1.9057,0;3.6207,-3.1657,0;-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;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;

Duplicates CHEMBL5195549_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.sdf

Formula	C₁₃H₁₈NO₂
MW	220.29
InChIKey	VZPLDAVCTCFBIG-LJNFTWICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
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	2.51
logP	1.3943
PSA	26.81
MR	66.4057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.34565
PM7_Total_Energy_ev	-2608.91878
PM7_Electronic_Energy_ev	-17254.17447
PM7_Dipole_Debye	12.75747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.107
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	261.17
PM7_COSMO_Volue_cubic_ang	288.13
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	12.107
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-8.0835
PM7_Electronigativity_ev	8.0835
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	8.120165558593264
OPENEYE_Name	(5-methoxy-6-methyl-benzofuran-3-yl)methyl-dimethyl-ammonium
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+](C)C
Canonical_SMILES	COc1cc2c(cc1C)occ2C[NH+](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/p+1/fC13H18NO2/h14H/q+1
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/p+1
AuxInfo	1/1/N:9,10,11,12,2,1,13,3,5,6,4,8,7,14,16,15/E:(2,3)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s14;/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;4.2628,-1.9057,0;3.6207,-3.1657,0;-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;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;
Duplicates	CHEMBL5195549_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195549_p7.sdf