CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109595 (10317)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey KMHOYWNMNOQYRV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

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 2.37

logP 2.9179

PSA 38.33

MR 72.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.52744

PM7_Total_Energy_ev -2848.736

PM7_Electronic_Energy_ev -18946.29484

PM7_Dipole_Debye 3.74633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 279.54

PM7_COSMO_Volue_cubic_ang 309.07

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.7866890307451797

OPENEYE_Name ~{N}-[2-(6-methoxy-1-naphthyl)ethyl]acetamide

SMILES c1cc2cc(ccc2c(c1)CCNC(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)cccc2CCNC(=O)C

InChI 1/C15H17NO2/c1-11(17)16-9-8-12-4-3-5-13-10-14(18-2)6-7-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H17NO2/c1-11(17)16-9-8-12-4-3-5-13-10-14(18-2)6-7-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,1,4,2,5,3,14,15,6,11,9,7,10,8,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;s11;;s9;s14;s11s15;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;.0007,-3.9975,0;.0004,-4.9975,0;5.2056,1.0084,0;.8676,-1.4978,0;.8673,-2.4978,0;.8669,-3.4978,0;-.8651,-3.4972,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-.4996,-4.9974,0;.5004,-4.9977,0;.0003,-5.4975,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3676,-1.4976,0;1.3676,-1.498,0;.3673,-2.4976,0;1.3673,-2.498,0;1.2999,-3.7479,0;

Duplicates CHEMBL109595

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	KMHOYWNMNOQYRV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
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	2.37
logP	2.9179
PSA	38.33
MR	72.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.52744
PM7_Total_Energy_ev	-2848.736
PM7_Electronic_Energy_ev	-18946.29484
PM7_Dipole_Debye	3.74633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	279.54
PM7_COSMO_Volue_cubic_ang	309.07
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.7866890307451797
OPENEYE_Name	~{N}-[2-(6-methoxy-1-naphthyl)ethyl]acetamide
SMILES	c1cc2cc(ccc2c(c1)CCNC(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)cccc2CCNC(=O)C
InChI	1/C15H17NO2/c1-11(17)16-9-8-12-4-3-5-13-10-14(18-2)6-7-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H17NO2/c1-11(17)16-9-8-12-4-3-5-13-10-14(18-2)6-7-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,1,4,2,5,3,14,15,6,11,9,7,10,8,16,17,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;s11;;s9;s14;s11s15;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;.0007,-3.9975,0;.0004,-4.9975,0;5.2056,1.0084,0;.8676,-1.4978,0;.8673,-2.4978,0;.8669,-3.4978,0;-.8651,-3.4972,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-.4996,-4.9974,0;.5004,-4.9977,0;.0003,-5.4975,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3676,-1.4976,0;1.3676,-1.498,0;.3673,-2.4976,0;1.3673,-2.498,0;1.2999,-3.7479,0;
Duplicates	CHEMBL109595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109595.sdf