CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15279 (12357)

Formula C₁₅H₁₈N₂O

MW 242.32

InChIKey WHIWGRCYMQLLAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

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 3.43

logP 4.3348

PSA 48.14

MR 74.4274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.79244

PM7_Total_Energy_ev -2752.66574

PM7_Electronic_Energy_ev -18641.04246

PM7_Dipole_Debye 3.03544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 286.84

PM7_COSMO_Volue_cubic_ang 312.92

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.2702070868072584

OPENEYE_Name 6-(4-~{tert}-butylphenoxy)pyridin-3-amine

SMILES c1cc(ccc1C(C)(C)C)Oc2ccc(cn2)N

Canonical_SMILES Nc1ccc(nc1)Oc1ccc(cc1)C(C)(C)C

InChI 1/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3

InChI_3D 1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,15,17,16,18/E:(1,2,3)(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;;s8s12s13s14;s7d11;s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;/rC:-2.6099,4.5105,0;-.8749,4.5156,0;;-2.6069,3.5053,0;-.8719,3.5104,0;-.8675,.4975,0;.8675,1.5027,0;-1.7439,5.0105,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;-2.7468,6.0076,0;-.7468,6.0135,0;-1.7498,7.0105,0;-1.7468,6.0105,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.0433,4.7598,0;-.443,4.7675,0;0,-.5,0;-3.04,3.2553,0;-.4375,3.263,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7454,5.5076,0;-2.7483,6.5076,0;-3.2468,6.0061,0;-.7483,6.5135,0;-.7454,5.5135,0;-.2468,6.015,0;-2.2498,7.009,0;-1.2498,7.012,0;-1.7513,7.5105,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates DB15279

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.sdf

Formula	C₁₅H₁₈N₂O
MW	242.32
InChIKey	WHIWGRCYMQLLAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
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	3.43
logP	4.3348
PSA	48.14
MR	74.4274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.79244
PM7_Total_Energy_ev	-2752.66574
PM7_Electronic_Energy_ev	-18641.04246
PM7_Dipole_Debye	3.03544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	286.84
PM7_COSMO_Volue_cubic_ang	312.92
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.2702070868072584
OPENEYE_Name	6-(4-~{tert}-butylphenoxy)pyridin-3-amine
SMILES	c1cc(ccc1C(C)(C)C)Oc2ccc(cn2)N
Canonical_SMILES	Nc1ccc(nc1)Oc1ccc(cc1)C(C)(C)C
InChI	1/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
InChI_3D	1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,15,17,16,18/E:(1,2,3)(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;;s8s12s13s14;s7d11;s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;/rC:-2.6099,4.5105,0;-.8749,4.5156,0;;-2.6069,3.5053,0;-.8719,3.5104,0;-.8675,.4975,0;.8675,1.5027,0;-1.7439,5.0105,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;-2.7468,6.0076,0;-.7468,6.0135,0;-1.7498,7.0105,0;-1.7468,6.0105,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.0433,4.7598,0;-.443,4.7675,0;0,-.5,0;-3.04,3.2553,0;-.4375,3.263,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.7454,5.5076,0;-2.7483,6.5076,0;-3.2468,6.0061,0;-.7483,6.5135,0;-.7454,5.5135,0;-.2468,6.015,0;-2.2498,7.009,0;-1.2498,7.012,0;-1.7513,7.5105,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	DB15279
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15279.sdf