CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111063 (11999)

Formula C₁₆H₁₉NO₂

MW 257.33

InChIKey WAFITOYFMKERCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

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 2.58

logP 2.8692

PSA 29.54

MR 77.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.31314

PM7_Total_Energy_ev -2998.33657

PM7_Electronic_Energy_ev -20929.59487

PM7_Dipole_Debye 2.72086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 296.71

PM7_COSMO_Volue_cubic_ang 329.09

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 2.5400651945320716

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

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

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

InChI 1/C16H19NO2/c1-12(18)17(2)10-9-14-6-4-5-13-7-8-15(19-3)11-16(13)14/h4-8,11H,9-10H2,1-3H3

InChI_3D 1S/C16H19NO2/c1-12(18)17(2)10-9-14-6-4-5-13-7-8-15(19-3)11-16(13)14/h4-8,11H,9-10H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,4,3,5,15,16,6,11,7,9,10,8,17,18,19/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;;;s9;s15;s11s13s16;d11;s10s14;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/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;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;2.2339,6.0135,0;1.2339,6.0135,0;1.7339,6.5135,0;.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;1.3679,2.5135,0;.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;

Duplicates CHEMBL111063

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.sdf

Formula	C₁₆H₁₉NO₂
MW	257.33
InChIKey	WAFITOYFMKERCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
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	2.58
logP	2.8692
PSA	29.54
MR	77.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.31314
PM7_Total_Energy_ev	-2998.33657
PM7_Electronic_Energy_ev	-20929.59487
PM7_Dipole_Debye	2.72086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	296.71
PM7_COSMO_Volue_cubic_ang	329.09
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	2.5400651945320716
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-~{N}-methyl-acetamide
SMILES	c1cc2ccc(cc2c(c1)CCN(C(=O)C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(ccc2)CCN(C(=O)C)C
InChI	1/C16H19NO2/c1-12(18)17(2)10-9-14-6-4-5-13-7-8-15(19-3)11-16(13)14/h4-8,11H,9-10H2,1-3H3
InChI_3D	1S/C16H19NO2/c1-12(18)17(2)10-9-14-6-4-5-13-7-8-15(19-3)11-16(13)14/h4-8,11H,9-10H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,4,3,5,15,16,6,11,7,9,10,8,17,18,19/rA:38nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;;;s9;s15;s11s13s16;d11;s10s14;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/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;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;2.2339,6.0135,0;1.2339,6.0135,0;1.7339,6.5135,0;.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;1.3679,2.5135,0;.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;
Duplicates	CHEMBL111063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111063.sdf