CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02757 (3027)

Formula C₃H₄N₂

MW 68.08

InChIKey WTKZEGDFNFYCGP-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.4097

PSA 28.68

MR 18.5877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.56544

PM7_Total_Energy_ev -793.70866

PM7_Electronic_Energy_ev -2731.15829

PM7_Dipole_Debye 2.46158

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 100.1

PM7_COSMO_Volue_cubic_ang 84.85

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 2.1104725767101438

OPENEYE_Name 1~{H}-pyrazole

SMILES c1cn[nH]c1

Canonical_SMILES c1ccn[nH]1

InChI 1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H

InChI_3D 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:1,3,2,5,4/rA:9nCCCNNHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s5;/rC:;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates DB02757

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.sdf

Formula	C₃H₄N₂
MW	68.08
InChIKey	WTKZEGDFNFYCGP-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.4097
PSA	28.68
MR	18.5877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.56544
PM7_Total_Energy_ev	-793.70866
PM7_Electronic_Energy_ev	-2731.15829
PM7_Dipole_Debye	2.46158
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	100.1
PM7_COSMO_Volue_cubic_ang	84.85
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	2.1104725767101438
OPENEYE_Name	1~{H}-pyrazole
SMILES	c1cn[nH]c1
Canonical_SMILES	c1ccn[nH]1
InChI	1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H
InChI_3D	1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:1,3,2,5,4/rA:9nCCCNNHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s5;/rC:;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	DB02757
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02757.sdf