CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08093 (7640)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey SZANYTFSQVBOBA-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9772

PSA 48.14

MR 77.1264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.26156

PM7_Total_Energy_ev -2820.78436

PM7_Electronic_Energy_ev -19265.60213

PM7_Dipole_Debye 1.67174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 273.9

PM7_COSMO_Volue_cubic_ang 304.7

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.9047895259449072

OPENEYE_Name 3-(1-naphthylmethoxy)pyridin-2-amine

SMILES c1ccc2c(c1)cccc2COc3cccnc3N

Canonical_SMILES Nc1ncccc1OCc1cccc2c1cccc2

InChI 1/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)/f/h17H2

InChI_3D 1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,16,11,13,12,14,15,18,17,19/F:m/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d14;s13;d10s15;s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s18;s18;/rC:4.3329,-3.513,0;4.3317,-2.5073,0;.8581,-3.515,0;-.8675,.4975,0;3.4657,-4.0118,0;3.4632,-2.0005,0;1.7298,-4.0151,0;.8582,-2.5093,0;;-.8675,1.5027,0;2.5958,-3.5151,0;2.5959,-2.5094,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;4.7659,-3.7631,0;4.7651,-2.258,0;.4255,-3.7656,0;-1.3001,.2469,0;3.4664,-4.5118,0;3.4626,-1.5005,0;1.7304,-4.5151,0;.425,-2.2597,0;0,-.5,0;-1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB08093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	SZANYTFSQVBOBA-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9772
PSA	48.14
MR	77.1264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.26156
PM7_Total_Energy_ev	-2820.78436
PM7_Electronic_Energy_ev	-19265.60213
PM7_Dipole_Debye	1.67174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	273.9
PM7_COSMO_Volue_cubic_ang	304.7
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.9047895259449072
OPENEYE_Name	3-(1-naphthylmethoxy)pyridin-2-amine
SMILES	c1ccc2c(c1)cccc2COc3cccnc3N
Canonical_SMILES	Nc1ncccc1OCc1cccc2c1cccc2
InChI	1/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)/f/h17H2
InChI_3D	1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,16,11,13,12,14,15,18,17,19/F:m/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d14;s13;d10s15;s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s18;s18;/rC:4.3329,-3.513,0;4.3317,-2.5073,0;.8581,-3.515,0;-.8675,.4975,0;3.4657,-4.0118,0;3.4632,-2.0005,0;1.7298,-4.0151,0;.8582,-2.5093,0;;-.8675,1.5027,0;2.5958,-3.5151,0;2.5959,-2.5094,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;4.7659,-3.7631,0;4.7651,-2.258,0;.4255,-3.7656,0;-1.3001,.2469,0;3.4664,-4.5118,0;3.4626,-1.5005,0;1.7304,-4.5151,0;.425,-2.2597,0;0,-.5,0;-1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB08093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08093.sdf