CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111946_p0 (13058)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey NRLFHBCFZFSLSQ-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 -41.93404

PM7_Total_Energy_ev -3420.45991

PM7_Electronic_Energy_ev -27027.77216

PM7_Dipole_Debye 3.10882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 319.32

PM7_COSMO_Volue_cubic_ang 385.05

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.988128832775058

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

SMILES c1ccc2c(c1)cccc2C(=O)OCCN3CCCCCC3

Canonical_SMILES O=C(c1cccc2c1cccc2)OCCN1CCCCCC1

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

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

AuxInfo 1/0/N:12,13,1,2,14,15,3,4,6,5,7,16,17,18,19,8,9,10,11,20,21,22/E:(1,2)(5,6)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;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:2.3312,8.1787,0;2.3168,7.1731,0;-1.1432,8.2264,0;1.4706,8.6889,0;1.4416,6.6778,0;-.2651,8.715,0;-1.1564,7.2208,0;.5943,8.2036,0;.5811,7.198,0;-.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;2.7674,8.423,0;2.7469,6.9181,0;-1.5726,8.4827,0;1.4779,9.1888,0;1.4345,6.1779,0;-.2579,9.2149,0;-1.5929,6.977,0;.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 CHEMBL111946_p0;CHEMBL1203048_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	NRLFHBCFZFSLSQ-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	-41.93404
PM7_Total_Energy_ev	-3420.45991
PM7_Electronic_Energy_ev	-27027.77216
PM7_Dipole_Debye	3.10882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	319.32
PM7_COSMO_Volue_cubic_ang	385.05
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.988128832775058
OPENEYE_Name	2-(azepan-1-yl)ethyl naphthalene-1-carboxylate
SMILES	c1ccc2c(c1)cccc2C(=O)OCCN3CCCCCC3
Canonical_SMILES	O=C(c1cccc2c1cccc2)OCCN1CCCCCC1
InChI	1/C19H23NO2/c21-19(22-15-14-20-12-5-1-2-6-13-20)18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,1-2,5-6,12-15H2
InChI_3D	1S/C19H23NO2/c21-19(22-15-14-20-12-5-1-2-6-13-20)18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,1-2,5-6,12-15H2
AuxInfo	1/0/N:12,13,1,2,14,15,3,4,6,5,7,16,17,18,19,8,9,10,11,20,21,22/E:(1,2)(5,6)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;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:2.3312,8.1787,0;2.3168,7.1731,0;-1.1432,8.2264,0;1.4706,8.6889,0;1.4416,6.6778,0;-.2651,8.715,0;-1.1564,7.2208,0;.5943,8.2036,0;.5811,7.198,0;-.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;2.7674,8.423,0;2.7469,6.9181,0;-1.5726,8.4827,0;1.4779,9.1888,0;1.4345,6.1779,0;-.2579,9.2149,0;-1.5929,6.977,0;.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	CHEMBL111946_p0;CHEMBL1203048_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p0.sdf