CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109842 (10606)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey WLNVBLHBIPTPNU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 5

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 2.15

logP 3.1637

PSA 38.33

MR 68.4107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.52256

PM7_Total_Energy_ev -2698.43904

PM7_Electronic_Energy_ev -17277.11403

PM7_Dipole_Debye 5.56935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 261.01

PM7_COSMO_Volue_cubic_ang 286.27

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.81311385620915

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

SMILES c1cc2ccc(cc2c(c1)CCNC=O)OC

Canonical_SMILES O=CNCCc1cccc2c1cc(OC)cc2

InChI 1/C14H15NO2/c1-17-13-6-5-11-3-2-4-12(14(11)9-13)7-8-15-10-16/h2-6,9-10H,7-8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H15NO2/c1-17-13-6-5-11-3-2-4-12(14(11)9-13)7-8-15-10-16/h2-6,9-10H,7-8H2,1H3,(H,15,16)

AuxInfo 1/1/N:12,1,2,4,3,5,13,14,6,11,7,9,10,8,15,16,17/F:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s13;s11s14;d11;s10s12;s1;s2;s3;s4;s5;s6;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;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;1.7339,5.5135,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,3.5135,0;1.3679,3.5135,0;.4349,4.7635,0;

Duplicates CHEMBL109842

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	WLNVBLHBIPTPNU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	5
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	2.15
logP	3.1637
PSA	38.33
MR	68.4107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.52256
PM7_Total_Energy_ev	-2698.43904
PM7_Electronic_Energy_ev	-17277.11403
PM7_Dipole_Debye	5.56935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	261.01
PM7_COSMO_Volue_cubic_ang	286.27
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.81311385620915
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]formamide
SMILES	c1cc2ccc(cc2c(c1)CCNC=O)OC
Canonical_SMILES	O=CNCCc1cccc2c1cc(OC)cc2
InChI	1/C14H15NO2/c1-17-13-6-5-11-3-2-4-12(14(11)9-13)7-8-15-10-16/h2-6,9-10H,7-8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H15NO2/c1-17-13-6-5-11-3-2-4-12(14(11)9-13)7-8-15-10-16/h2-6,9-10H,7-8H2,1H3,(H,15,16)
AuxInfo	1/1/N:12,1,2,4,3,5,13,14,6,11,7,9,10,8,15,16,17/F:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;s9;s13;s11s14;d11;s10s12;s1;s2;s3;s4;s5;s6;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;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;1.7339,5.5135,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,3.5135,0;1.3679,3.5135,0;.4349,4.7635,0;
Duplicates	CHEMBL109842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109842.sdf