CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109908_p0 (10684)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey YWOUFJXNQCAJDS-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.8105

PSA 29.54

MR 93.5735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.45346

PM7_Total_Energy_ev -3420.61193

PM7_Electronic_Energy_ev -24951.94483

PM7_Dipole_Debye 3.06373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 343.68

PM7_COSMO_Volue_cubic_ang 378.64

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.1514145610836155

OPENEYE_Name 2-(azepan-1-yl)ethyl naphthalene-2-carboxylate

SMILES c1ccc2cc(ccc2c1)C(=O)OCCN3CCCCCC3

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)OCCN1CCCCCC1

InChI 1/C19H23NO2/c21-19(22-14-13-20-11-5-1-2-6-12-20)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2

InChI_3D 1S/C19H23NO2/c21-19(22-14-13-20-11-5-1-2-6-12-20)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2

AuxInfo 1/0/N:12,13,1,2,14,15,3,4,5,6,16,17,18,19,7,8,9,10,11,20,21,22/E:(1,2)(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;;s12;s12;s13;s14;s15;;s18;s16s17s18;d11;s11s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.6144,10.2053,0;1.4793,9.6921,0;-.2566,9.713,0;1.4731,8.6865,0;-1.1434,8.2207,0;-1.157,7.216,0;.5876,7.1965,0;-.2721,8.7115,0;.5935,8.1993,0;-.2915,6.7038,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;.6197,10.7053,0;1.9146,9.9381,0;-.6865,9.9683,0;1.9031,8.4314,0;-1.5734,8.476,0;-1.593,6.9712,0;1.0182,6.9425,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL109908_p0;CHEMBL1203076_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	YWOUFJXNQCAJDS-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.8105
PSA	29.54
MR	93.5735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.45346
PM7_Total_Energy_ev	-3420.61193
PM7_Electronic_Energy_ev	-24951.94483
PM7_Dipole_Debye	3.06373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	343.68
PM7_COSMO_Volue_cubic_ang	378.64
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.1514145610836155
OPENEYE_Name	2-(azepan-1-yl)ethyl naphthalene-2-carboxylate
SMILES	c1ccc2cc(ccc2c1)C(=O)OCCN3CCCCCC3
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)OCCN1CCCCCC1
InChI	1/C19H23NO2/c21-19(22-14-13-20-11-5-1-2-6-12-20)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2
InChI_3D	1S/C19H23NO2/c21-19(22-14-13-20-11-5-1-2-6-12-20)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2
AuxInfo	1/0/N:12,13,1,2,14,15,3,4,5,6,16,17,18,19,7,8,9,10,11,20,21,22/E:(1,2)(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;;s12;s12;s13;s14;s15;;s18;s16s17s18;d11;s11s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.6144,10.2053,0;1.4793,9.6921,0;-.2566,9.713,0;1.4731,8.6865,0;-1.1434,8.2207,0;-1.157,7.216,0;.5876,7.1965,0;-.2721,8.7115,0;.5935,8.1993,0;-.2915,6.7038,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;.6197,10.7053,0;1.9146,9.9381,0;-.6865,9.9683,0;1.9031,8.4314,0;-1.5734,8.476,0;-1.593,6.9712,0;1.0182,6.9425,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL109908_p0;CHEMBL1203076_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p0.sdf