CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111880_s0 (12972)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey SDNRTJRJDCFHCE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

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 2.87

logP 3.4223

PSA 38.33

MR 77.4027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.86107

PM7_Total_Energy_ev -3053.18988

PM7_Electronic_Energy_ev -22655.01898

PM7_Dipole_Debye 4.65187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 299.18

PM7_COSMO_Volue_cubic_ang 343.81

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.0416347444357457

OPENEYE_Name ~{N}-[[(5~{S})-3-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]methyl]propanamide

SMILES c1cc(cc2c1CCCCC2CNC(=O)CC)OC

Canonical_SMILES CCC(=O)NC[C@H]1CCCCc2c1cc(OC)cc2

InChI 1/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/t13-/m1/s1

AuxInfo 1/1/N:13,14,15,9,10,8,11,1,2,3,16,4,12,6,5,7,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s10;s5s11;;;s7s13;s12;s7s16;d7;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.7568,3.6981,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-1.6213,5.5016,0;4.8315,1.9945,0;-1.1891,4.5999,0;.6725,2.7199,0;.2403,3.6216,0;-1.3216,2.8729,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-1.1705,5.7177,0;-2.0722,5.2855,0;-1.8375,5.9525,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-.7382,4.816,0;-1.6399,4.3837,0;.2217,2.5037,0;1.1234,2.936,0;.5227,4.0342,0;

Duplicates CHEMBL111880_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	SDNRTJRJDCFHCE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
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	2.87
logP	3.4223
PSA	38.33
MR	77.4027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.86107
PM7_Total_Energy_ev	-3053.18988
PM7_Electronic_Energy_ev	-22655.01898
PM7_Dipole_Debye	4.65187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	299.18
PM7_COSMO_Volue_cubic_ang	343.81
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.0416347444357457
OPENEYE_Name	~{N}-[[(5~{S})-3-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]methyl]propanamide
SMILES	c1cc(cc2c1CCCCC2CNC(=O)CC)OC
Canonical_SMILES	CCC(=O)NC[C@H]1CCCCc2c1cc(OC)cc2
InChI	1/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H23NO2/c1-3-16(18)17-11-13-7-5-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/t13-/m1/s1
AuxInfo	1/1/N:13,14,15,9,10,8,11,1,2,3,16,4,12,6,5,7,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s10;s5s11;;;s7s13;s12;s7s16;d7;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;-.7568,3.6981,0;1.4241,-1.1362,0;.436,-.9143,0;;.4384,.9159,0;1.429,1.1418,0;-1.6213,5.5016,0;4.8315,1.9945,0;-1.1891,4.5999,0;.6725,2.7199,0;.2403,3.6216,0;-1.3216,2.8729,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-1.1705,5.7177,0;-2.0722,5.2855,0;-1.8375,5.9525,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;-.7382,4.816,0;-1.6399,4.3837,0;.2217,2.5037,0;1.1234,2.936,0;.5227,4.0342,0;
Duplicates	CHEMBL111880_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111880_s0.sdf