CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00922_t1 (1076)

Formula C₁₄H₁₂N₆O

MW 280.29

InChIKey SGKFFAIHVIVNPB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.81056

PSA 113.76

MR 81.9417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.80153

PM7_Total_Energy_ev -3290.43413

PM7_Electronic_Energy_ev -21377.45686

PM7_Dipole_Debye 2.69355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 311.28

PM7_COSMO_Volue_cubic_ang 334.66

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.8547731762917934

OPENEYE_Name 2-[(~{E})-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]azo]propanedinitrile

SMILES C(#N)C(C#N)N=Nc1ccc(cc1)C2=NNC(=O)CC2C

Canonical_SMILES N#CC(/N=N/c1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N

InChI 1/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,12H,6H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,12H,6H2,1H3,(H,19,21)/b18-17+/t9-/m1/s1

AuxInfo 1/1/N:14,3,4,5,6,12,1,2,13,7,8,11,10,9,15,16,20,18,19,17,21/E:(2,3)(4,5)(7,8)(15,16)/F:m/E:m/rA:33cCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHH/rB:;;;d3;s4;s3d4;s5d6;s7;;s1s2;s10;s9s12;s13;t1;t2;d9;s11;s10s17;s8w18;d10;s3;s4;s5;s6;s11;s12;s12;s13;s14;s14;s14;s19;/rC:6.436,-2.8777,0;7.4384,-1.1471,0;3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;6.9372,-2.0124,0;;.8674,-.4976,0;-.2562,-1.8392,0;5.9348,-3.7431,0;7.9396,-.2817,0;1.7348,1.0051,0;6.0718,-1.5112,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;7.3698,-2.263,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;

Duplicates DB00922_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.sdf

Formula	C₁₄H₁₂N₆O
MW	280.29
InChIKey	SGKFFAIHVIVNPB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.81056
PSA	113.76
MR	81.9417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.80153
PM7_Total_Energy_ev	-3290.43413
PM7_Electronic_Energy_ev	-21377.45686
PM7_Dipole_Debye	2.69355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	311.28
PM7_COSMO_Volue_cubic_ang	334.66
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.8547731762917934
OPENEYE_Name	2-[(~{E})-[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]azo]propanedinitrile
SMILES	C(#N)C(C#N)N=Nc1ccc(cc1)C2=NNC(=O)CC2C
Canonical_SMILES	N#CC(/N=N/c1ccc(cc1)C1=NNC(=O)C[C@H]1C)C#N
InChI	1/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,12H,6H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,12H,6H2,1H3,(H,19,21)/b18-17+/t9-/m1/s1
AuxInfo	1/1/N:14,3,4,5,6,12,1,2,13,7,8,11,10,9,15,16,20,18,19,17,21/E:(2,3)(4,5)(7,8)(15,16)/F:m/E:m/rA:33cCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHH/rB:;;;d3;s4;s3d4;s5d6;s7;;s1s2;s10;s9s12;s13;t1;t2;d9;s11;s10s17;s8w18;d10;s3;s4;s5;s6;s11;s12;s12;s13;s14;s14;s14;s19;/rC:6.436,-2.8777,0;7.4384,-1.1471,0;3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;2.6001,-.5012,0;4.3398,-1.5088,0;1.7348,0,0;0,1.0051,0;6.9372,-2.0124,0;;.8674,-.4976,0;-.2562,-1.8392,0;5.9348,-3.7431,0;7.9396,-.2817,0;1.7348,1.0051,0;6.0718,-1.5112,0;.8674,1.5126,0;5.2051,-2.01,0;-.8675,1.5026,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;7.3698,-2.263,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;.8674,2.0126,0;
Duplicates	DB00922_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t1.sdf