CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02352 (2615)

Formula C₁₂H₁₂N₂O

MW 200.24

InChIKey NMCBWICNRJLKKM-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

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 1.92

logP 2.824

PSA 48.14

MR 59.6204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.65323

PM7_Total_Energy_ev -2302.69311

PM7_Electronic_Energy_ev -13758.14358

PM7_Dipole_Debye 1.29468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 235.16

PM7_COSMO_Volue_cubic_ang 247.76

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.4384375

OPENEYE_Name 3-benzyloxypyridin-2-amine

SMILES c1ccc(cc1)COc2cccnc2N

Canonical_SMILES Nc1ncccc1OCc1ccccc1

InChI 1/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,14,13,15/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;s9;d8s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s14;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;-.8675,.4975,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;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;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;-1.3001,.2469,0;3.0308,-2.2646,0;.4283,-2.2608,0;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 DB02352

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.sdf

Formula	C₁₂H₁₂N₂O
MW	200.24
InChIKey	NMCBWICNRJLKKM-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
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	1.92
logP	2.824
PSA	48.14
MR	59.6204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.65323
PM7_Total_Energy_ev	-2302.69311
PM7_Electronic_Energy_ev	-13758.14358
PM7_Dipole_Debye	1.29468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	235.16
PM7_COSMO_Volue_cubic_ang	247.76
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.4384375
OPENEYE_Name	3-benzyloxypyridin-2-amine
SMILES	c1ccc(cc1)COc2cccnc2N
Canonical_SMILES	Nc1ncccc1OCc1ccccc1
InChI	1/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,14,13,15/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;s9;d8s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s14;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;-.8675,.4975,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;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;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;-1.3001,.2469,0;3.0308,-2.2646,0;.4283,-2.2608,0;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	DB02352
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02352.sdf