CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111866_s0 (12958)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey BWKXRHHGBCWDDH-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 6

Unbranched_Chain 3

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 -89.45837

PM7_Total_Energy_ev -3053.35525

PM7_Electronic_Energy_ev -21889.67953

PM7_Dipole_Debye 4.09012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 311.25

PM7_COSMO_Volue_cubic_ang 342.24

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 1.9594933737646

OPENEYE_Name ~{N}-[[(1~{S})-7-methoxytetralin-1-yl]methyl]butanamide

SMILES c1cc(cc2c1CCCC2CNC(=O)CCC)OC

Canonical_SMILES CCCC(=O)NC[C@H]1CCCc2c1cc(OC)cc2

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

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

AuxInfo 1/1/N:12,13,16,9,14,8,10,1,2,3,15,4,11,6,5,7,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s5s10;;;s7;s11;s12s14;s7s15;d7;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;1.6482,3.9806,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.2889,6.2713,0;-1.732,1.0007,0;1.0025,4.7442,0;1.9555,2.276,0;.3568,5.5077,0;1.3098,3.0396,0;2.6324,4.158,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.0929,6.5942,0;-.6707,5.9485,0;-.6117,6.6531,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.6207,4.4213,0;1.3843,5.067,0;2.3373,2.5988,0;1.5737,1.9531,0;-.025,5.1849,0;.7386,5.8306,0;.8177,2.9509,0;

Duplicates CHEMBL111866_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	BWKXRHHGBCWDDH-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	6
Unbranched_Chain	3
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	-89.45837
PM7_Total_Energy_ev	-3053.35525
PM7_Electronic_Energy_ev	-21889.67953
PM7_Dipole_Debye	4.09012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	311.25
PM7_COSMO_Volue_cubic_ang	342.24
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	1.9594933737646
OPENEYE_Name	~{N}-[[(1~{S})-7-methoxytetralin-1-yl]methyl]butanamide
SMILES	c1cc(cc2c1CCCC2CNC(=O)CCC)OC
Canonical_SMILES	CCCC(=O)NC[C@H]1CCCc2c1cc(OC)cc2
InChI	1/C16H23NO2/c1-3-5-16(18)17-11-13-7-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H23NO2/c1-3-5-16(18)17-11-13-7-4-6-12-8-9-14(19-2)10-15(12)13/h8-10,13H,3-7,11H2,1-2H3,(H,17,18)/t13-/m1/s1
AuxInfo	1/1/N:12,13,16,9,14,8,10,1,2,3,15,4,11,6,5,7,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;s9;s5s10;;;s7;s11;s12s14;s7s15;d7;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;1.6482,3.9806,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;-.2889,6.2713,0;-1.732,1.0007,0;1.0025,4.7442,0;1.9555,2.276,0;.3568,5.5077,0;1.3098,3.0396,0;2.6324,4.158,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;.0929,6.5942,0;-.6707,5.9485,0;-.6117,6.6531,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.6207,4.4213,0;1.3843,5.067,0;2.3373,2.5988,0;1.5737,1.9531,0;-.025,5.1849,0;.7386,5.8306,0;.8177,2.9509,0;
Duplicates	CHEMBL111866_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111866_s0.sdf