CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03385_t0 (3669)

Formula C₄H₆N₂

MW 82.1

InChIKey XLSZMDLNRCVEIJ-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 0.05

logP 0.7181

PSA 28.68

MR 23.5537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.87741

PM7_Total_Energy_ev -944.30426

PM7_Electronic_Energy_ev -3696.78473

PM7_Dipole_Debye 3.74173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 119.12

PM7_COSMO_Volue_cubic_ang 105.65

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 10.078

PM7_Global_Hardness_ev 5.039

PM7_Global_Softness_ev 0.19845207382417146

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -1.25975

PM7_Electrophilicity_ev 1.8253146457630482

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

SMILES c1c(nc[nH]1)C

Canonical_SMILES Cc1c[nH]cn1

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

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

AuxInfo 1/1/N:4,1,2,3,6,5/F:m/rA:12nCCCCNNHHHHHH/rB:;d1;s3;d2s3;s1s2;s1;s2;s4;s4;s4;s6;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;.8064,1.0907,0;

Duplicates DB03385_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.sdf

Formula	C₄H₆N₂
MW	82.1
InChIKey	XLSZMDLNRCVEIJ-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	0.05
logP	0.7181
PSA	28.68
MR	23.5537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.87741
PM7_Total_Energy_ev	-944.30426
PM7_Electronic_Energy_ev	-3696.78473
PM7_Dipole_Debye	3.74173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	119.12
PM7_COSMO_Volue_cubic_ang	105.65
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	10.078
PM7_Global_Hardness_ev	5.039
PM7_Global_Softness_ev	0.19845207382417146
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-1.25975
PM7_Electrophilicity_ev	1.8253146457630482
OPENEYE_Name	4-methyl-1~{H}-imidazole
SMILES	c1c(nc[nH]1)C
Canonical_SMILES	Cc1c[nH]cn1
InChI	1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
AuxInfo	1/1/N:4,1,2,3,6,5/F:m/rA:12nCCCCNNHHHHHH/rB:;d1;s3;d2s3;s1s2;s1;s2;s4;s4;s4;s6;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;.8064,1.0907,0;
Duplicates	DB03385_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03385_t0.sdf