CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197161 (2540011)

Formula C₁₃H₁₅NO₃

MW 233.27

InChIKey FNEPWQVLTQJAKM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.7768

PSA 51.47

MR 65.2537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.95294

PM7_Total_Energy_ev -2870.80651

PM7_Electronic_Energy_ev -18010.16988

PM7_Dipole_Debye 3.41891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 269.61

PM7_COSMO_Volue_cubic_ang 283.22

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.6687185885885887

OPENEYE_Name ~{N}-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]acetamide

SMILES c1c2c(coc2cc(c1OC)C)CNC(=O)C

Canonical_SMILES COc1cc2c(CNC(=O)C)coc2cc1C

InChI 1/C13H15NO3/c1-8-4-13-11(5-12(8)16-3)10(7-17-13)6-14-9(2)15/h4-5,7H,6H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H15NO3/c1-8-4-13-11(5-12(8)16-3)10(7-17-13)6-14-9(2)15/h4-5,7H,6H2,1-3H3,(H,14,15)

AuxInfo 1/1/N:10,11,12,2,1,13,3,5,9,6,4,8,7,14,15,17,16/F:m/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;s5;s9;;s6;s9s13;d9;s3s7;s8s12;s1;s2;s3;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;;4.2899,-2.4226,0;-.8675,1.5032,0;4.5988,-3.3737,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.959,-1.6795,0;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;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.9772,-2.5862,0;

Duplicates CHEMBL5197161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.sdf

Formula	C₁₃H₁₅NO₃
MW	233.27
InChIKey	FNEPWQVLTQJAKM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.7768
PSA	51.47
MR	65.2537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.95294
PM7_Total_Energy_ev	-2870.80651
PM7_Electronic_Energy_ev	-18010.16988
PM7_Dipole_Debye	3.41891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	269.61
PM7_COSMO_Volue_cubic_ang	283.22
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.6687185885885887
OPENEYE_Name	~{N}-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]acetamide
SMILES	c1c2c(coc2cc(c1OC)C)CNC(=O)C
Canonical_SMILES	COc1cc2c(CNC(=O)C)coc2cc1C
InChI	1/C13H15NO3/c1-8-4-13-11(5-12(8)16-3)10(7-17-13)6-14-9(2)15/h4-5,7H,6H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H15NO3/c1-8-4-13-11(5-12(8)16-3)10(7-17-13)6-14-9(2)15/h4-5,7H,6H2,1-3H3,(H,14,15)
AuxInfo	1/1/N:10,11,12,2,1,13,3,5,9,6,4,8,7,14,15,17,16/F:m/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;s5;s9;;s6;s9s13;d9;s3s7;s8s12;s1;s2;s3;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;;4.2899,-2.4226,0;-.8675,1.5032,0;4.5988,-3.3737,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.959,-1.6795,0;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;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.9772,-2.5862,0;
Duplicates	CHEMBL5197161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197161.sdf