CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13216_p0 (10945)

Formula C₁₄H₁₉N₃O

MW 245.32

InChIKey IDCHQQSVJAAUQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.6209

PSA 42.16

MR 71.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.21784

PM7_Total_Energy_ev -2827.92448

PM7_Electronic_Energy_ev -18894.70616

PM7_Dipole_Debye 2.57655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 299.39

PM7_COSMO_Volue_cubic_ang 316.7

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.873294153177096

OPENEYE_Name ~{N},~{N}-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

SMILES c1ccc(cc1)c2nc(on2)CCN(CC)CC

Canonical_SMILES CCN(CCc1onc(n1)c1ccccc1)CC

InChI 1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

InChI_3D 1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

AuxInfo 1/0/N:9,10,12,13,1,2,3,4,5,11,14,6,8,7,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s10;s11;s7d8;d7;s12s13s14;s8s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-4.5782,3.8338,0;-5.6473,.5388,0;-2.2592,1.2604,0;-4.3699,2.8557,0;-4.9044,1.2082,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-5.0672,3.7296,0;-4.0891,3.938,0;-4.6823,4.3228,0;-5.982,.9102,0;-5.3126,.1674,0;-6.0187,.2041,0;-2.1049,1.736,0;-2.4135,.7848,0;-3.8808,2.9599,0;-4.8589,2.7516,0;-4.5697,.8368,0;-5.2391,1.5797,0;-3.0561,2.0446,0;-3.3647,1.0935,0;

Duplicates DB13216_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.sdf

Formula	C₁₄H₁₉N₃O
MW	245.32
InChIKey	IDCHQQSVJAAUQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.6209
PSA	42.16
MR	71.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.21784
PM7_Total_Energy_ev	-2827.92448
PM7_Electronic_Energy_ev	-18894.70616
PM7_Dipole_Debye	2.57655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	299.39
PM7_COSMO_Volue_cubic_ang	316.7
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.873294153177096
OPENEYE_Name	~{N},~{N}-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILES	c1ccc(cc1)c2nc(on2)CCN(CC)CC
Canonical_SMILES	CCN(CCc1onc(n1)c1ccccc1)CC
InChI	1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChI_3D	1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
AuxInfo	1/0/N:9,10,12,13,1,2,3,4,5,11,14,6,8,7,15,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s10;s11;s7d8;d7;s12s13s14;s8s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-4.5782,3.8338,0;-5.6473,.5388,0;-2.2592,1.2604,0;-4.3699,2.8557,0;-4.9044,1.2082,0;-3.2104,1.5691,0;-1.0015,0,0;.3118,.9518,0;-4.1616,1.8777,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-5.0672,3.7296,0;-4.0891,3.938,0;-4.6823,4.3228,0;-5.982,.9102,0;-5.3126,.1674,0;-6.0187,.2041,0;-2.1049,1.736,0;-2.4135,.7848,0;-3.8808,2.9599,0;-4.8589,2.7516,0;-4.5697,.8368,0;-5.2391,1.5797,0;-3.0561,2.0446,0;-3.3647,1.0935,0;
Duplicates	DB13216_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13216_p0.sdf