CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111674 (12740)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey VJOIXTVNXQLIGB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

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 3.27

logP 3.6981

PSA 38.33

MR 85.1357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.44591

PM7_Total_Energy_ev -3270.49442

PM7_Electronic_Energy_ev -23988.18264

PM7_Dipole_Debye 3.44789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 318.56

PM7_COSMO_Volue_cubic_ang 363.3

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.755445674830641

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

SMILES c1cc2cc(ccc2c(c1)CCNC(=O)C3CCC3)OC

Canonical_SMILES COc1ccc2c(c1)cccc2CCNC(=O)C1CCC1

InChI 1/C18H21NO2/c1-21-16-8-9-17-13(4-2-7-15(17)12-16)10-11-19-18(20)14-5-3-6-14/h2,4,7-9,12,14H,3,5-6,10-11H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H21NO2/c1-21-16-8-9-17-13(4-2-7-15(17)12-16)10-11-19-18(20)14-5-3-6-14/h2,4,7-9,12,14H,3,5-6,10-11H2,1H3,(H,19,20)

AuxInfo 1/1/N:16,1,12,4,13,14,2,5,3,17,18,6,9,15,7,10,8,11,19,20,21/E:(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s12;s12;s11s13s14;;s9;s17;s11s18;d11;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;/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;-.9999,-5.9972,0;-.9996,-4.9972,0;.0001,-5.9975,0;.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;-1.0001,-6.4972,0;-1.4999,-5.997,0;-1.4996,-4.997,0;-.9994,-4.4972,0;.5001,-5.9977,0;-.0001,-6.4975,0;.5004,-4.9977,0;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 CHEMBL111674

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	VJOIXTVNXQLIGB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
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	3.27
logP	3.6981
PSA	38.33
MR	85.1357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.44591
PM7_Total_Energy_ev	-3270.49442
PM7_Electronic_Energy_ev	-23988.18264
PM7_Dipole_Debye	3.44789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	318.56
PM7_COSMO_Volue_cubic_ang	363.3
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.755445674830641
OPENEYE_Name	~{N}-[2-(6-methoxy-1-naphthyl)ethyl]cyclobutanecarboxamide
SMILES	c1cc2cc(ccc2c(c1)CCNC(=O)C3CCC3)OC
Canonical_SMILES	COc1ccc2c(c1)cccc2CCNC(=O)C1CCC1
InChI	1/C18H21NO2/c1-21-16-8-9-17-13(4-2-7-15(17)12-16)10-11-19-18(20)14-5-3-6-14/h2,4,7-9,12,14H,3,5-6,10-11H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H21NO2/c1-21-16-8-9-17-13(4-2-7-15(17)12-16)10-11-19-18(20)14-5-3-6-14/h2,4,7-9,12,14H,3,5-6,10-11H2,1H3,(H,19,20)
AuxInfo	1/1/N:16,1,12,4,13,14,2,5,3,17,18,6,9,15,7,10,8,11,19,20,21/E:(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s12;s12;s11s13s14;;s9;s17;s11s18;d11;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;/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;-.9999,-5.9972,0;-.9996,-4.9972,0;.0001,-5.9975,0;.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;-1.0001,-6.4972,0;-1.4999,-5.997,0;-1.4996,-4.997,0;-.9994,-4.4972,0;.5001,-5.9977,0;-.0001,-6.4975,0;.5004,-4.9977,0;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	CHEMBL111674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111674.sdf