CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111062 (11998)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey PZEKSWCAAFEPHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6494

PSA 29.54

MR 90.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.45361

PM7_Total_Energy_ev -3419.99004

PM7_Electronic_Energy_ev -26966.4647

PM7_Dipole_Debye 2.38872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 321.35

PM7_COSMO_Volue_cubic_ang 389.41

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.4550266875981164

OPENEYE_Name ~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-~{N}-methyl-cyclobutanecarboxamide

SMILES c1cc2ccc(cc2c(c1)CCN(C(=O)C3CCC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(ccc2)CCN(C(=O)C1CCC1)C

InChI 1/C19H23NO2/c1-20(19(21)16-7-4-8-16)12-11-15-6-3-5-14-9-10-17(22-2)13-18(14)15/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3

InChI_3D 1S/C19H23NO2/c1-20(19(21)16-7-4-8-16)12-11-15-6-3-5-14-9-10-17(22-2)13-18(14)15/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3

AuxInfo 1/0/N:16,17,1,12,2,4,13,14,3,5,18,19,6,7,9,15,10,8,11,20,21,22/E:(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s12;s12;s11s13s14;;;s9;s18;s11s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.7339,7.0135,0;2.7339,6.0135,0;1.7339,7.0135,0;1.7339,6.0135,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;2.5999,4.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.7339,7.5135,0;3.2339,7.0135,0;3.2339,6.0135,0;2.7339,5.5135,0;1.2339,7.0135,0;1.7339,7.5135,0;1.2339,6.0135,0;.2519,5.4465,0;-.2481,4.5805,0;-.4311,5.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;

Duplicates CHEMBL111062

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	PZEKSWCAAFEPHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6494
PSA	29.54
MR	90.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.45361
PM7_Total_Energy_ev	-3419.99004
PM7_Electronic_Energy_ev	-26966.4647
PM7_Dipole_Debye	2.38872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	321.35
PM7_COSMO_Volue_cubic_ang	389.41
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.4550266875981164
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-~{N}-methyl-cyclobutanecarboxamide
SMILES	c1cc2ccc(cc2c(c1)CCN(C(=O)C3CCC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(ccc2)CCN(C(=O)C1CCC1)C
InChI	1/C19H23NO2/c1-20(19(21)16-7-4-8-16)12-11-15-6-3-5-14-9-10-17(22-2)13-18(14)15/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3
InChI_3D	1S/C19H23NO2/c1-20(19(21)16-7-4-8-16)12-11-15-6-3-5-14-9-10-17(22-2)13-18(14)15/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3
AuxInfo	1/0/N:16,17,1,12,2,4,13,14,3,5,18,19,6,7,9,15,10,8,11,20,21,22/E:(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s12;s12;s11s13s14;;;s9;s18;s11s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.7339,7.0135,0;2.7339,6.0135,0;1.7339,7.0135,0;1.7339,6.0135,0;.0019,5.0135,0;5.2056,1.0084,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;2.5999,4.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.7339,7.5135,0;3.2339,7.0135,0;3.2339,6.0135,0;2.7339,5.5135,0;1.2339,7.0135,0;1.7339,7.5135,0;1.2339,6.0135,0;.2519,5.4465,0;-.2481,4.5805,0;-.4311,5.2635,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;
Duplicates	CHEMBL111062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111062.sdf