CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02671_p7 (2949)

Formula C₄H₆N₂

MW 82.1

InChIKey MCTWTZJPVLRJOU-UHFFFAOYNA-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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.4201

PSA 17.82

MR 23.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.10718

PM7_Total_Energy_ev -943.94836

PM7_Electronic_Energy_ev -3724.46729

PM7_Dipole_Debye 4.97107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 119.87

PM7_COSMO_Volue_cubic_ang 107.41

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 10.301

PM7_Global_Hardness_ev 5.1505

PM7_Global_Softness_ev 0.19415590719347636

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.287625

PM7_Electrophilicity_ev 1.8475299728181729

OPENEYE_Name 1-methylimidazole

SMILES c1cncn1C

Canonical_SMILES Cn1cncc1

InChI 1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3

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

AuxInfo 1/0/N:4,2,1,3,6,5/rA:12nCCCCNNHHHHHH/rB:d1;;;s1s3s4;s2d3;s1;s2;s3;s4;s4;s4;/rC:;.3065,-.9519,0;1.6196,0,0;.8057,1.5907,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;

Duplicates DB02671_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.sdf

Formula	C₄H₆N₂
MW	82.1
InChIKey	MCTWTZJPVLRJOU-UHFFFAOYNA-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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.4201
PSA	17.82
MR	23.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.10718
PM7_Total_Energy_ev	-943.94836
PM7_Electronic_Energy_ev	-3724.46729
PM7_Dipole_Debye	4.97107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	119.87
PM7_COSMO_Volue_cubic_ang	107.41
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	10.301
PM7_Global_Hardness_ev	5.1505
PM7_Global_Softness_ev	0.19415590719347636
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.287625
PM7_Electrophilicity_ev	1.8475299728181729
OPENEYE_Name	1-methylimidazole
SMILES	c1cncn1C
Canonical_SMILES	Cn1cncc1
InChI	1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
InChI_3D	1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
AuxInfo	1/0/N:4,2,1,3,6,5/rA:12nCCCCNNHHHHHH/rB:d1;;;s1s3s4;s2d3;s1;s2;s3;s4;s4;s4;/rC:;.3065,-.9519,0;1.6196,0,0;.8057,1.5907,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;
Duplicates	DB02671_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p7.sdf