CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02671_p0 (2948)

Formula C₄H₇N₂

MW 83.11

InChIKey MCTWTZJPVLRJOU-SUCBLZLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.6343

PSA 20.72

MR 24.4517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.50699

PM7_Total_Energy_ev -951.0554

PM7_Electronic_Energy_ev -3902.35836

PM7_Dipole_Debye 1.63449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.322

PM7_LUMO_Energy_ev -4.969

PM7_COSMO_Area_square_ang 122.34

PM7_COSMO_Volue_cubic_ang 109.55

PM7_Electron_Affinity_ev 4.969

PM7_Ionization_Energy_ev 15.322

PM7_Energy_Gap_ev 10.353

PM7_Global_Hardness_ev 5.1765

PM7_Global_Softness_ev 0.1931807205640877

PM7_Chemical_Potential_ev -10.1455

PM7_Electronigativity_ev 10.1455

PM7_Back_Donation_Energy_ev -1.294125

PM7_Electrophilicity_ev 9.942158818699895

OPENEYE_Name 1-methylimidazol-3-ium

SMILES c1c[nH+]cn1C

Canonical_SMILES Cn1c[nH]cc1

InChI 1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1/fC4H7N2/h5H/q+1

InChI_3D 1S/C4H7N2/c1-6-3-2-5-4-6/h2-5H,1H3

AuxInfo 1/1/N:4,2,1,3,6,5/F:m/rA:13nCCCCNN+HHHHHHH/rB:d1;;;s1s3s4;s2d3;s1;s2;s3;s4;s4;s4;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.4999,2.0426,0;

Duplicates DB02671_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.sdf

Formula	C₄H₇N₂
MW	83.11
InChIKey	MCTWTZJPVLRJOU-SUCBLZLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.6343
PSA	20.72
MR	24.4517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.50699
PM7_Total_Energy_ev	-951.0554
PM7_Electronic_Energy_ev	-3902.35836
PM7_Dipole_Debye	1.63449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.322
PM7_LUMO_Energy_ev	-4.969
PM7_COSMO_Area_square_ang	122.34
PM7_COSMO_Volue_cubic_ang	109.55
PM7_Electron_Affinity_ev	4.969
PM7_Ionization_Energy_ev	15.322
PM7_Energy_Gap_ev	10.353
PM7_Global_Hardness_ev	5.1765
PM7_Global_Softness_ev	0.1931807205640877
PM7_Chemical_Potential_ev	-10.1455
PM7_Electronigativity_ev	10.1455
PM7_Back_Donation_Energy_ev	-1.294125
PM7_Electrophilicity_ev	9.942158818699895
OPENEYE_Name	1-methylimidazol-3-ium
SMILES	c1c[nH+]cn1C
Canonical_SMILES	Cn1c[nH]cc1
InChI	1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1/fC4H7N2/h5H/q+1
InChI_3D	1S/C4H7N2/c1-6-3-2-5-4-6/h2-5H,1H3
AuxInfo	1/1/N:4,2,1,3,6,5/F:m/rA:13nCCCCNN+HHHHHHH/rB:d1;;;s1s3s4;s2d3;s1;s2;s3;s4;s4;s4;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.4999,2.0426,0;
Duplicates	DB02671_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02671_p0.sdf