CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09243 (8902)

Formula C₅H₇N₅O

MW 153.14

InChIKey WRYZEGZNBYOMLE-BTWXMGOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.3347

PSA 106.92

MR 37.333

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.84761

PM7_Total_Energy_ev -1933.11656

PM7_Electronic_Energy_ev -9206.41605

PM7_Dipole_Debye 5.50589

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 177.05

PM7_COSMO_Volue_cubic_ang 168.81

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 3.1786782245647283

OPENEYE_Name 6-hydrazinopyridazine-3-carboxamide

SMILES c1cc(nnc1C(=O)N)NN

Canonical_SMILES NNc1ccc(nn1)C(=O)N

InChI 1/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)/f/h8H,6H2

InChI_3D 1S/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,6,7,11/F:m/rA:18nCCCCCNNNNNOHHHHHHH/rB:d1;s1;s2;s3;d3;d4s6;s5;;s4s9;d5;s1;s2;s8;s8;s9;s9;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;-.8704,2.5026,0;3.4668,-.0024,0;2.6001,-.5012,0;-1.732,1.0001,0;-.4327,-.2506,0;.8674,-.9976,0;-1.3041,2.7513,0;-.4381,2.7538,0;3.4675,.4976,0;3.8995,-.253,0;2.5994,-1.0012,0;

Duplicates DB09243

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.sdf

Formula	C₅H₇N₅O
MW	153.14
InChIKey	WRYZEGZNBYOMLE-BTWXMGOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.3347
PSA	106.92
MR	37.333
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.84761
PM7_Total_Energy_ev	-1933.11656
PM7_Electronic_Energy_ev	-9206.41605
PM7_Dipole_Debye	5.50589
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	177.05
PM7_COSMO_Volue_cubic_ang	168.81
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	3.1786782245647283
OPENEYE_Name	6-hydrazinopyridazine-3-carboxamide
SMILES	c1cc(nnc1C(=O)N)NN
Canonical_SMILES	NNc1ccc(nn1)C(=O)N
InChI	1/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)/f/h8H,6H2
InChI_3D	1S/C5H7N5O/c6-5(11)3-1-2-4(8-7)10-9-3/h1-2H,7H2,(H2,6,11)(H,8,10)
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,6,7,11/F:m/rA:18nCCCCCNNNNNOHHHHHHH/rB:d1;s1;s2;s3;d3;d4s6;s5;;s4s9;d5;s1;s2;s8;s8;s9;s9;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;-.8704,2.5026,0;3.4668,-.0024,0;2.6001,-.5012,0;-1.732,1.0001,0;-.4327,-.2506,0;.8674,-.9976,0;-1.3041,2.7513,0;-.4381,2.7538,0;3.4675,.4976,0;3.8995,-.253,0;2.5994,-1.0012,0;
Duplicates	DB09243
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09243.sdf