CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190967 (104837)

Formula C₅H₈N₂

MW 96.13

InChIKey GIWQSPITLQVMSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

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 0.52

logP 0.7285

PSA 17.82

MR 28.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.69923

PM7_Total_Energy_ev -1094.09311

PM7_Electronic_Energy_ev -4837.02919

PM7_Dipole_Debye 4.90155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev 0.929

PM7_COSMO_Area_square_ang 137.44

PM7_COSMO_Volue_cubic_ang 128.74

PM7_Electron_Affinity_ev -0.929

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.6841066412817722

OPENEYE_Name 1,2-dimethylimidazole

SMILES c1cn(c(n1)C)C

Canonical_SMILES Cn1ccnc1C

InChI 1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3

InChI_3D 1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:15nCCCCCNNHHHHHHHH/rB:d1;;s3;;s1d3;s2s3s5;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;

Duplicates ChEBI190967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.sdf

Formula	C₅H₈N₂
MW	96.13
InChIKey	GIWQSPITLQVMSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
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	0.52
logP	0.7285
PSA	17.82
MR	28.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.69923
PM7_Total_Energy_ev	-1094.09311
PM7_Electronic_Energy_ev	-4837.02919
PM7_Dipole_Debye	4.90155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	0.929
PM7_COSMO_Area_square_ang	137.44
PM7_COSMO_Volue_cubic_ang	128.74
PM7_Electron_Affinity_ev	-0.929
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.6841066412817722
OPENEYE_Name	1,2-dimethylimidazole
SMILES	c1cn(c(n1)C)C
Canonical_SMILES	Cn1ccnc1C
InChI	1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3
InChI_3D	1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:15nCCCCCNNHHHHHHHH/rB:d1;;s3;;s1d3;s2s3s5;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;
Duplicates	ChEBI190967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190967.sdf