CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109908_p7 (10685)

Formula C₁₉H₂₄NO₂

MW 298.4

InChIKey YWOUFJXNQCAJDS-CAGUXWTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

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 4.16

logP 4.0247

PSA 30.74

MR 94.5362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.39346

PM7_Total_Energy_ev -3427.9547

PM7_Electronic_Energy_ev -25338.29982

PM7_Dipole_Debye 16.60067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.852

PM7_LUMO_Energy_ev -3.866

PM7_COSMO_Area_square_ang 345.01

PM7_COSMO_Volue_cubic_ang 382.66

PM7_Electron_Affinity_ev 3.866

PM7_Ionization_Energy_ev 10.852

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -7.359

PM7_Electronigativity_ev 7.359

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 7.751915402233037

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

SMILES c1ccc2cc(ccc2c1)C(=O)OCC[NH+]3CCCCCC3

Canonical_SMILES O=C(c1ccc2c(c1)cccc2)OCC[NH+]1CCCCCC1

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/p+1/fC19H24NO2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-4.8576,9.1101,0;-3.8614,9.2475,0;-5.2322,8.1823,0;-3.2397,8.4571,0;-4.9961,6.4625,0;-4.3807,5.6681,0;-3.004,6.7399,0;-4.6203,7.3892,0;-3.6242,7.5279,0;-3.3846,5.8068,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-5.165,9.5044,0;-3.6742,9.7111,0;-5.7275,8.1141,0;-2.7444,8.5254,0;-5.4914,6.3943,0;-4.5692,5.2051,0;-2.5089,6.8095,0;.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;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL109908_p7;CHEMBL1203076_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.sdf

Formula	C₁₉H₂₄NO₂
MW	298.4
InChIKey	YWOUFJXNQCAJDS-CAGUXWTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
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	4.16
logP	4.0247
PSA	30.74
MR	94.5362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.39346
PM7_Total_Energy_ev	-3427.9547
PM7_Electronic_Energy_ev	-25338.29982
PM7_Dipole_Debye	16.60067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.852
PM7_LUMO_Energy_ev	-3.866
PM7_COSMO_Area_square_ang	345.01
PM7_COSMO_Volue_cubic_ang	382.66
PM7_Electron_Affinity_ev	3.866
PM7_Ionization_Energy_ev	10.852
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-7.359
PM7_Electronigativity_ev	7.359
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	7.751915402233037
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl naphthalene-2-carboxylate
SMILES	c1ccc2cc(ccc2c1)C(=O)OCC[NH+]3CCCCCC3
Canonical_SMILES	O=C(c1ccc2c(c1)cccc2)OCC[NH+]1CCCCCC1
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/p+1/fC19H24NO2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-4.8576,9.1101,0;-3.8614,9.2475,0;-5.2322,8.1823,0;-3.2397,8.4571,0;-4.9961,6.4625,0;-4.3807,5.6681,0;-3.004,6.7399,0;-4.6203,7.3892,0;-3.6242,7.5279,0;-3.3846,5.8068,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;-5.165,9.5044,0;-3.6742,9.7111,0;-5.7275,8.1141,0;-2.7444,8.5254,0;-5.4914,6.3943,0;-4.5692,5.2051,0;-2.5089,6.8095,0;.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;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL109908_p7;CHEMBL1203076_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109908_p7.sdf