CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01213 (1420)

Formula C₄H₆N₂

MW 82.1

InChIKey RIKMMFOAQPJVMX-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

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 0.46

logP 0.7181

PSA 28.68

MR 23.5537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.87768

PM7_Total_Energy_ev -943.82661

PM7_Electronic_Energy_ev -3684.91598

PM7_Dipole_Debye 2.50082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 119.42

PM7_COSMO_Volue_cubic_ang 105.98

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 1.918715973442687

OPENEYE_Name 4-methyl-1~{H}-pyrazole

SMILES c1c(c[nH]n1)C

Canonical_SMILES Cc1c[nH]nc1

InChI 1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)

AuxInfo 1/1/N:4,1,2,3,5,6/E:(2,3)(5,6)/F:4,2,1,3,6,5/rA:12nCCCCNNHHHHHH/rB:;s1d2;s3;d1;s2s5;s1;s2;s4;s4;s4;s6;/rC:-.3065,.9518,0;1.0015,0,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-.7821,1.1061,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.789,1.1056,0;

Duplicates DB01213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.sdf

Formula	C₄H₆N₂
MW	82.1
InChIKey	RIKMMFOAQPJVMX-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
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	0.46
logP	0.7181
PSA	28.68
MR	23.5537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.87768
PM7_Total_Energy_ev	-943.82661
PM7_Electronic_Energy_ev	-3684.91598
PM7_Dipole_Debye	2.50082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	119.42
PM7_COSMO_Volue_cubic_ang	105.98
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	1.918715973442687
OPENEYE_Name	4-methyl-1~{H}-pyrazole
SMILES	c1c(c[nH]n1)C
Canonical_SMILES	Cc1c[nH]nc1
InChI	1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
AuxInfo	1/1/N:4,1,2,3,5,6/E:(2,3)(5,6)/F:4,2,1,3,6,5/rA:12nCCCCNNHHHHHH/rB:;s1d2;s3;d1;s2s5;s1;s2;s4;s4;s4;s6;/rC:-.3065,.9518,0;1.0015,0,0;;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-.7821,1.1061,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.789,1.1056,0;
Duplicates	DB01213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01213.sdf