CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07002 (6342)

Formula C₁₉H₂₀N₄O₂

MW 336.39

InChIKey SZUVGMCKKLJAFX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.68948

PSA 78.25

MR 98.3902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.47087

PM7_Total_Energy_ev -3938.15164

PM7_Electronic_Energy_ev -29657.19213

PM7_Dipole_Debye 6.54312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 366.19

PM7_COSMO_Volue_cubic_ang 411.09

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.2700313574430155

OPENEYE_Name 4-[4-[(4-methoxy-2-pyridyl)amino]piperidine-1-carbonyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C(=O)N2CCC(CC2)Nc3cc(ccn3)OC

Canonical_SMILES COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N

InChI 1/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)

AuxInfo 1/1/N:19,2,3,4,5,6,14,15,8,16,17,7,1,9,10,18,11,12,13,20,21,23,22,24,25/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s1s2d3;s4d5;s6d7;s7;s10;;;s14;s15;s14s15;;t1;s8d12;s13s16s17;s12s18;d13;s11s19;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:8.3662,5.2165,0;6.7396,4.6254,0;7.0443,6.3334,0;5.7501,4.8019,0;6.0547,6.51,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.3817,5.3921,0;5.4026,5.7451,0;;.8675,1.5027,0;3.6798,6.0524,0;1.3973,4.6895,0;2.7241,3.5717,0;2.0449,5.4583,0;3.3718,4.3404,0;1.7402,3.7501,0;.866,-1.5,0;9.3507,5.0409,0;0,2.0104,0;3.0355,5.2876,0;1.735,2.0001,0;3.3396,6.9928,0;0,-1,0;6.9104,4.1555,0;7.367,6.7154,0;5.429,4.4186,0;5.886,6.9806,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9642,4.4396,0;1.0763,5.0729,0;3.1564,3.3204,0;2.5513,3.1025,0;1.6119,5.7083,0;2.215,5.9285,0;3.8063,4.5879,0;3.6917,3.9561,0;1.2477,3.6638,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1673,1.7489,0;

Duplicates DB07002

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.sdf

Formula	C₁₉H₂₀N₄O₂
MW	336.39
InChIKey	SZUVGMCKKLJAFX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.68948
PSA	78.25
MR	98.3902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.47087
PM7_Total_Energy_ev	-3938.15164
PM7_Electronic_Energy_ev	-29657.19213
PM7_Dipole_Debye	6.54312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	366.19
PM7_COSMO_Volue_cubic_ang	411.09
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.2700313574430155
OPENEYE_Name	4-[4-[(4-methoxy-2-pyridyl)amino]piperidine-1-carbonyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C(=O)N2CCC(CC2)Nc3cc(ccn3)OC
Canonical_SMILES	COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N
InChI	1/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
AuxInfo	1/1/N:19,2,3,4,5,6,14,15,8,16,17,7,1,9,10,18,11,12,13,20,21,23,22,24,25/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s1s2d3;s4d5;s6d7;s7;s10;;;s14;s15;s14s15;;t1;s8d12;s13s16s17;s12s18;d13;s11s19;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:8.3662,5.2165,0;6.7396,4.6254,0;7.0443,6.3334,0;5.7501,4.8019,0;6.0547,6.51,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;7.3817,5.3921,0;5.4026,5.7451,0;;.8675,1.5027,0;3.6798,6.0524,0;1.3973,4.6895,0;2.7241,3.5717,0;2.0449,5.4583,0;3.3718,4.3404,0;1.7402,3.7501,0;.866,-1.5,0;9.3507,5.0409,0;0,2.0104,0;3.0355,5.2876,0;1.735,2.0001,0;3.3396,6.9928,0;0,-1,0;6.9104,4.1555,0;7.367,6.7154,0;5.429,4.4186,0;5.886,6.9806,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9642,4.4396,0;1.0763,5.0729,0;3.1564,3.3204,0;2.5513,3.1025,0;1.6119,5.7083,0;2.215,5.9285,0;3.8063,4.5879,0;3.6917,3.9561,0;1.2477,3.6638,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1673,1.7489,0;
Duplicates	DB07002
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07002.sdf