CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111946_p7 (13059)

Formula C₁₉H₂₄NO₂

MW 298.4

InChIKey NRLFHBCFZFSLSQ-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 88.80676

PM7_Total_Energy_ev -3428.08466

PM7_Electronic_Energy_ev -27623.59358

PM7_Dipole_Debye 11.13452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.47

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 321.17

PM7_COSMO_Volue_cubic_ang 390.01

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 11.47

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -7.564

PM7_Electronigativity_ev 7.564

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 7.323873015873016

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

SMILES c1ccc2c(c1)cccc2C(=O)OCC[NH+]3CCCCCC3

Canonical_SMILES O=C(c1cccc2c1cccc2)OCC[NH+]1CCCCCC1

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

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.2521,8.5945,0;-1.6369,7.7989,0;-4.9995,6.4671,0;-3.2432,8.4574,0;-2.0128,6.8663,0;-4.617,7.3963,0;-4.3832,5.6723,0;-3.6262,7.5318,0;-3.01,6.7371,0;-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;-2.0631,9.0574,0;-1.1416,7.8675,0;-5.495,6.4,0;-3.5489,8.853,0;-1.7069,6.4708,0;-4.9229,7.7919,0;-4.5727,5.2096,0;.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 CHEMBL111946_p7;CHEMBL1203048_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.sdf

Formula	C₁₉H₂₄NO₂
MW	298.4
InChIKey	NRLFHBCFZFSLSQ-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	88.80676
PM7_Total_Energy_ev	-3428.08466
PM7_Electronic_Energy_ev	-27623.59358
PM7_Dipole_Debye	11.13452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.47
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	321.17
PM7_COSMO_Volue_cubic_ang	390.01
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	11.47
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-7.564
PM7_Electronigativity_ev	7.564
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	7.323873015873016
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl naphthalene-1-carboxylate
SMILES	c1ccc2c(c1)cccc2C(=O)OCC[NH+]3CCCCCC3
Canonical_SMILES	O=C(c1cccc2c1cccc2)OCC[NH+]1CCCCCC1
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/p+1/fC19H24NO2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.2521,8.5945,0;-1.6369,7.7989,0;-4.9995,6.4671,0;-3.2432,8.4574,0;-2.0128,6.8663,0;-4.617,7.3963,0;-4.3832,5.6723,0;-3.6262,7.5318,0;-3.01,6.7371,0;-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;-2.0631,9.0574,0;-1.1416,7.8675,0;-5.495,6.4,0;-3.5489,8.853,0;-1.7069,6.4708,0;-4.9229,7.7919,0;-4.5727,5.2096,0;.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	CHEMBL111946_p7;CHEMBL1203048_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111946_p7.sdf