CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00922_t0 (1075)

Formula C₁₄H₁₂N₆O

MW 280.29

InChIKey WHXMKTBCFHIYNQ-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.19916

PSA 113.43

MR 84.5524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.65525

PM7_Total_Energy_ev -3291.00321

PM7_Electronic_Energy_ev -21335.74761

PM7_Dipole_Debye 1.40841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 310.71

PM7_COSMO_Volue_cubic_ang 333.55

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -5.5235

PM7_Electronigativity_ev 5.5235

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 4.159379993183367

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

SMILES C(#N)C(=NNc1ccc(cc1)C2=NNC(=O)CC2C)C#N

Canonical_SMILES N#CC(=NNc1ccc(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/h2-5,9,17H,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/h2-5,9,17H,6H2,1H3,(H,19,21)/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;d11;s10s17;s8s18;d10;s3;s4;s5;s6;s12;s12;s13;s14;s14;s14;s19;s20;/rC:7.8039,-1.5136,0;6.9358,-3.0124,0;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;8.6706,-1.0148,0;6.9344,-4.0124,0;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;-.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;5.2044,-2.51,0;

Duplicates DB00922_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.sdf

Formula	C₁₄H₁₂N₆O
MW	280.29
InChIKey	WHXMKTBCFHIYNQ-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.19916
PSA	113.43
MR	84.5524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.65525
PM7_Total_Energy_ev	-3291.00321
PM7_Electronic_Energy_ev	-21335.74761
PM7_Dipole_Debye	1.40841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	310.71
PM7_COSMO_Volue_cubic_ang	333.55
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-5.5235
PM7_Electronigativity_ev	5.5235
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	4.159379993183367
OPENEYE_Name	2-[[4-[(4~{R})-4-methyl-6-oxo-4,5-dihydro-1~{H}-pyridazin-3-yl]phenyl]hydrazono]propanedinitrile
SMILES	C(#N)C(=NNc1ccc(cc1)C2=NNC(=O)CC2C)C#N
Canonical_SMILES	N#CC(=NNc1ccc(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/h2-5,9,17H,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/h2-5,9,17H,6H2,1H3,(H,19,21)/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;d11;s10s17;s8s18;d10;s3;s4;s5;s6;s12;s12;s13;s14;s14;s14;s19;s20;/rC:7.8039,-1.5136,0;6.9358,-3.0124,0;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;8.6706,-1.0148,0;6.9344,-4.0124,0;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;-.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;5.2044,-2.51,0;
Duplicates	DB00922_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00922_t0.sdf