CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07389 (6828)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey QINCZVSBLITNRD-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.78848

PSA 91.8

MR 80.6126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.38042

PM7_Total_Energy_ev -3221.20995

PM7_Electronic_Energy_ev -22341.04607

PM7_Dipole_Debye 7.58405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 319.4

PM7_COSMO_Volue_cubic_ang 348.86

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.2878671116504856

OPENEYE_Name ~{N}-[2-(6-amino-4-methyl-2-pyridyl)ethyl]-4-cyano-benzamide

SMILES C(#N)c1ccc(cc1)C(=O)NCCc2cc(cc(n2)N)C

Canonical_SMILES N#Cc1ccc(cc1)C(=O)NCCc1cc(C)cc(n1)N

InChI 1/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)/f/h19H,18H2

InChI_3D 1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

AuxInfo 1/1/N:14,2,3,4,5,15,16,6,7,1,10,8,9,11,12,13,17,19,20,18,21/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6s7;s6;d7;s9;s10;s11;s15;t1;d11s12;s12;s13s16;d13;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;/rC:-7.8135,4.4874,0;-6.0829,4.4951,0;-6.946,2.9899,0;-5.2109,3.995,0;-6.074,2.4899,0;-.8675,.4975,0;.8675,.4975,0;-6.946,3.99,0;-5.202,2.9899,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.3345,2.4925,0;0,-1,0;-1.735,2.0001,0;-2.6025,2.4976,0;-8.681,4.9849,0;0,2.0104,0;1.735,2.0001,0;-3.47,2.995,0;-4.3316,1.4925,0;-6.0851,4.995,0;-7.3786,2.7393,0;-4.7794,4.2476,0;-6.074,1.9899,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.4715,3.495,0;

Duplicates DB07389

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	QINCZVSBLITNRD-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.78848
PSA	91.8
MR	80.6126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.38042
PM7_Total_Energy_ev	-3221.20995
PM7_Electronic_Energy_ev	-22341.04607
PM7_Dipole_Debye	7.58405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	319.4
PM7_COSMO_Volue_cubic_ang	348.86
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.2878671116504856
OPENEYE_Name	~{N}-[2-(6-amino-4-methyl-2-pyridyl)ethyl]-4-cyano-benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)NCCc2cc(cc(n2)N)C
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)NCCc1cc(C)cc(n1)N
InChI	1/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)/f/h19H,18H2
InChI_3D	1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
AuxInfo	1/1/N:14,2,3,4,5,15,16,6,7,1,10,8,9,11,12,13,17,19,20,18,21/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6s7;s6;d7;s9;s10;s11;s15;t1;d11s12;s12;s13s16;d13;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;/rC:-7.8135,4.4874,0;-6.0829,4.4951,0;-6.946,2.9899,0;-5.2109,3.995,0;-6.074,2.4899,0;-.8675,.4975,0;.8675,.4975,0;-6.946,3.99,0;-5.202,2.9899,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.3345,2.4925,0;0,-1,0;-1.735,2.0001,0;-2.6025,2.4976,0;-8.681,4.9849,0;0,2.0104,0;1.735,2.0001,0;-3.47,2.995,0;-4.3316,1.4925,0;-6.0851,4.995,0;-7.3786,2.7393,0;-4.7794,4.2476,0;-6.074,1.9899,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.4715,3.495,0;
Duplicates	DB07389
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07389.sdf