CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13407 (11151)

Formula C₁₇H₁₆N₄O₂

MW 308.34

InChIKey BRZANEXCSZCZCI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

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 1.92

logP 2.2047

PSA 68.92

MR 88.2662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.42533

PM7_Total_Energy_ev -3637.19913

PM7_Electronic_Energy_ev -26521.42623

PM7_Dipole_Debye 5.02064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 328.07

PM7_COSMO_Volue_cubic_ang 361.63

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.675042841794252

OPENEYE_Name ~{N}-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)pyridine-3-carboxamide

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)NC(=O)c3cccnc3

Canonical_SMILES O=C(c1cccnc1)Nc1c(=O)n(n(c1C)C)c1ccccc1

InChI 1/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,9,13,10,11,12,15,14,18,21,20,19,23,22/E:(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s12;s10;s13;;d8s9;s11s14;s13s17s19;s12s15;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;/rC:5.7591,-3.9702,0;6.3527,-3.1654,0;4.7647,-3.8643,0;-.8675,.4975,0;;5.9478,-2.2453,0;4.3598,-2.9442,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9493,-2.1301,0;3.4648,-.0063,0;4.3809,.3986,0;3.5692,-1.0007,0;1.7328,-.0038,0;4.5903,1.3764,0;6.0455,-.2428,0;0,2.0104,0;4.5464,-1.2148,0;5.0508,-.346,0;2.5995,.495,0;2.824,-1.6675,0;1.7313,-1.0038,0;5.9605,-4.4278,0;6.8496,-3.2205,0;4.4696,-4.2679,0;-1.3001,.2469,0;0,-.5,0;6.2446,-1.843,0;3.8626,-2.8913,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0792,1.2717,0;4.1014,1.4811,0;4.695,1.8653,0;6.0971,-.7402,0;5.9939,.2545,0;6.5428,-.1912,0;2.6003,.995,0;

Duplicates DB13407

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.sdf

Formula	C₁₇H₁₆N₄O₂
MW	308.34
InChIKey	BRZANEXCSZCZCI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
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	1.92
logP	2.2047
PSA	68.92
MR	88.2662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.42533
PM7_Total_Energy_ev	-3637.19913
PM7_Electronic_Energy_ev	-26521.42623
PM7_Dipole_Debye	5.02064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	328.07
PM7_COSMO_Volue_cubic_ang	361.63
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.675042841794252
OPENEYE_Name	~{N}-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)pyridine-3-carboxamide
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)NC(=O)c3cccnc3
Canonical_SMILES	O=C(c1cccnc1)Nc1c(=O)n(n(c1C)C)c1ccccc1
InChI	1/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,9,13,10,11,12,15,14,18,21,20,19,23,22/E:(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;d12;s12;s10;s13;;d8s9;s11s14;s13s17s19;s12s15;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;/rC:5.7591,-3.9702,0;6.3527,-3.1654,0;4.7647,-3.8643,0;-.8675,.4975,0;;5.9478,-2.2453,0;4.3598,-2.9442,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9493,-2.1301,0;3.4648,-.0063,0;4.3809,.3986,0;3.5692,-1.0007,0;1.7328,-.0038,0;4.5903,1.3764,0;6.0455,-.2428,0;0,2.0104,0;4.5464,-1.2148,0;5.0508,-.346,0;2.5995,.495,0;2.824,-1.6675,0;1.7313,-1.0038,0;5.9605,-4.4278,0;6.8496,-3.2205,0;4.4696,-4.2679,0;-1.3001,.2469,0;0,-.5,0;6.2446,-1.843,0;3.8626,-2.8913,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0792,1.2717,0;4.1014,1.4811,0;4.695,1.8653,0;6.0971,-.7402,0;5.9939,.2545,0;6.5428,-.1912,0;2.6003,.995,0;
Duplicates	DB13407
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13407.sdf