CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111718 (12796)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey FBFSZEXYMGVTCZ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

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 2.9

logP 3.6812

PSA 51.47

MR 79.5157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.28187

PM7_Total_Energy_ev -3320.56159

PM7_Electronic_Energy_ev -24130.72462

PM7_Dipole_Debye 2.44624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 303

PM7_COSMO_Volue_cubic_ang 359.06

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.5524661259541985

OPENEYE_Name ~{N}-[2-(5-methoxybenzofuran-3-yl)ethyl]pentanamide

SMILES c1cc(cc2c1occ2CCNC(=O)CCCC)OC

Canonical_SMILES CCCCC(=O)NCCc1coc2c1cc(OC)cc2

InChI 1/C16H21NO3/c1-3-4-5-16(18)17-9-8-12-11-20-15-7-6-13(19-2)10-14(12)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO3/c1-3-4-5-16(18)17-9-8-12-11-20-15-7-6-13(19-2)10-14(12)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:10,11,14,15,13,2,1,12,16,3,4,6,8,5,7,9,17,18,20,19/F:m/rA:41nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;s9;s10;s13s14;s12;s9s16;d9;s4s7;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;5.8347,-7.178,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.9078,-4.3247,0;5.5258,-6.2269,0;5.2168,-5.2758,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0502,-6.3814,0;6.0013,-6.0724,0;5.6923,-5.1213,0;4.7413,-5.4303,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;

Duplicates CHEMBL111718

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	FBFSZEXYMGVTCZ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
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	2.9
logP	3.6812
PSA	51.47
MR	79.5157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.28187
PM7_Total_Energy_ev	-3320.56159
PM7_Electronic_Energy_ev	-24130.72462
PM7_Dipole_Debye	2.44624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	303
PM7_COSMO_Volue_cubic_ang	359.06
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.5524661259541985
OPENEYE_Name	~{N}-[2-(5-methoxybenzofuran-3-yl)ethyl]pentanamide
SMILES	c1cc(cc2c1occ2CCNC(=O)CCCC)OC
Canonical_SMILES	CCCCC(=O)NCCc1coc2c1cc(OC)cc2
InChI	1/C16H21NO3/c1-3-4-5-16(18)17-9-8-12-11-20-15-7-6-13(19-2)10-14(12)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO3/c1-3-4-5-16(18)17-9-8-12-11-20-15-7-6-13(19-2)10-14(12)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:10,11,14,15,13,2,1,12,16,3,4,6,8,5,7,9,17,18,20,19/F:m/rA:41nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;s9;s10;s13s14;s12;s9s16;d9;s4s7;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;5.8347,-7.178,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.9078,-4.3247,0;5.5258,-6.2269,0;5.2168,-5.2758,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0502,-6.3814,0;6.0013,-6.0724,0;5.6923,-5.1213,0;4.7413,-5.4303,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;
Duplicates	CHEMBL111718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111718.sdf