CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111667_s0 (12732)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey MLAXPUOYXLGNNM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.252

PSA 38.33

MR 62.9817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.72219

PM7_Total_Energy_ev -2603.38973

PM7_Electronic_Energy_ev -16658.82343

PM7_Dipole_Debye 3.99937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 260.17

PM7_COSMO_Volue_cubic_ang 278.67

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.216

PM7_Electronigativity_ev 4.216

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 1.9958068717718391

OPENEYE_Name ~{N}-[[(1~{S})-6-methoxyindan-1-yl]methyl]acetamide

SMILES c1cc(cc2c1CCC2CNC(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)[C@@H](CNC(=O)C)CC2

InChI 1/C13H17NO2/c1-9(15)14-8-11-4-3-10-5-6-12(16-2)7-13(10)11/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H17NO2/c1-9(15)14-8-11-4-3-10-5-6-12(16-2)7-13(10)11/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)/t11-/m1/s1

AuxInfo 1/1/N:11,12,8,9,1,2,3,13,7,4,10,6,5,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s5s9;s7;;s10;s7s13;d7;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.4679,-3.9545,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.0612,-4.868,0;-1.732,-1.0082,0;2.287,-2.2319,0;1.8802,-3.1454,0;3.4625,-3.85,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.5179,-5.0714,0;1.8578,-5.3248,0;1.6044,-4.6646,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.7438,-2.4353,0;1.8302,-2.0285,0;1.3829,-3.1977,0;

Duplicates CHEMBL111667_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	MLAXPUOYXLGNNM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.252
PSA	38.33
MR	62.9817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.72219
PM7_Total_Energy_ev	-2603.38973
PM7_Electronic_Energy_ev	-16658.82343
PM7_Dipole_Debye	3.99937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	260.17
PM7_COSMO_Volue_cubic_ang	278.67
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.216
PM7_Electronigativity_ev	4.216
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	1.9958068717718391
OPENEYE_Name	~{N}-[[(1~{S})-6-methoxyindan-1-yl]methyl]acetamide
SMILES	c1cc(cc2c1CCC2CNC(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@H](CNC(=O)C)CC2
InChI	1/C13H17NO2/c1-9(15)14-8-11-4-3-10-5-6-12(16-2)7-13(10)11/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H17NO2/c1-9(15)14-8-11-4-3-10-5-6-12(16-2)7-13(10)11/h5-7,11H,3-4,8H2,1-2H3,(H,14,15)/t11-/m1/s1
AuxInfo	1/1/N:11,12,8,9,1,2,3,13,7,4,10,6,5,14,15,16/F:m/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s5s9;s7;;s10;s7s13;d7;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.4679,-3.9545,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.0612,-4.868,0;-1.732,-1.0082,0;2.287,-2.2319,0;1.8802,-3.1454,0;3.4625,-3.85,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.5179,-5.0714,0;1.8578,-5.3248,0;1.6044,-4.6646,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;2.7438,-2.4353,0;1.8302,-2.0285,0;1.3829,-3.1977,0;
Duplicates	CHEMBL111667_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111667_s0.sdf