CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180656 (96456)

Formula C₅H₉N₂O₂

MW 129.14

InChIKey BZIBRGSBQKLEDC-MPKBJACCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -0.0148

PSA 61.36

MR 39.2402

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.53781

PM7_Total_Energy_ev -1699.79949

PM7_Electronic_Energy_ev -7844.22618

PM7_Dipole_Debye 10.73939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.481

PM7_LUMO_Energy_ev 5.999

PM7_COSMO_Area_square_ang 156.3

PM7_COSMO_Volue_cubic_ang 153.65

PM7_Electron_Affinity_ev -5.999

PM7_Ionization_Energy_ev 4.481

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev 0.759

PM7_Electronigativity_ev -0.759

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 0.05496956106870229

OPENEYE_Name (3~{S})-hexahydropyridazine-3-carboxylate

SMILES C(=O)(C1CCCNN1)[O-]

Canonical_SMILES OC(=O)[C@@H]1CCCNN1

InChI 1/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/fC5H9N2O2/q-1

InChI_3D 1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCNNO-OHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;/rC:3.4585,.3023,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;3.8014,1.2417,0;4.1006,-.4643,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;.8674,2.0126,0;2.1685,1.2538,0;

Duplicates ChEBI180656

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.sdf

Formula	C₅H₉N₂O₂
MW	129.14
InChIKey	BZIBRGSBQKLEDC-MPKBJACCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-0.0148
PSA	61.36
MR	39.2402
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.53781
PM7_Total_Energy_ev	-1699.79949
PM7_Electronic_Energy_ev	-7844.22618
PM7_Dipole_Debye	10.73939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.481
PM7_LUMO_Energy_ev	5.999
PM7_COSMO_Area_square_ang	156.3
PM7_COSMO_Volue_cubic_ang	153.65
PM7_Electron_Affinity_ev	-5.999
PM7_Ionization_Energy_ev	4.481
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	0.759
PM7_Electronigativity_ev	-0.759
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	0.05496956106870229
OPENEYE_Name	(3~{S})-hexahydropyridazine-3-carboxylate
SMILES	C(=O)(C1CCCNN1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCCNN1
InChI	1/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/fC5H9N2O2/q-1
InChI_3D	1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCNNO-OHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;/rC:3.4585,.3023,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;3.8014,1.2417,0;4.1006,-.4643,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;.8674,2.0126,0;2.1685,1.2538,0;
Duplicates	ChEBI180656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180656.sdf