CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03789_p7 (4075)

Formula C₅H₈N₂

MW 96.13

InChIKey GIWQSPITLQVMSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 26.70448

PM7_Total_Energy_ev -1094.09289

PM7_Electronic_Energy_ev -4837.10311

PM7_Dipole_Debye 4.90202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev 0.929

PM7_COSMO_Area_square_ang 137.52

PM7_COSMO_Volue_cubic_ang 128.41

PM7_Electron_Affinity_ev -0.929

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 10.11

PM7_Global_Hardness_ev 5.055

PM7_Global_Softness_ev 0.19782393669634027

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.26375

PM7_Electrophilicity_ev 1.683865084075173

OPENEYE_Name 1,2-dimethylimidazole

SMILES c1cnc(n1C)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:4,5,2,1,3,7,6/rA:15nCCCCCNNHHHHHHHH/rB:d1;;s3;;s1s3s5;s2d3;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;

Duplicates DB03789_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.sdf

Formula	C₅H₈N₂
MW	96.13
InChIKey	GIWQSPITLQVMSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	26.70448
PM7_Total_Energy_ev	-1094.09289
PM7_Electronic_Energy_ev	-4837.10311
PM7_Dipole_Debye	4.90202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	0.929
PM7_COSMO_Area_square_ang	137.52
PM7_COSMO_Volue_cubic_ang	128.41
PM7_Electron_Affinity_ev	-0.929
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	10.11
PM7_Global_Hardness_ev	5.055
PM7_Global_Softness_ev	0.19782393669634027
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.26375
PM7_Electrophilicity_ev	1.683865084075173
OPENEYE_Name	1,2-dimethylimidazole
SMILES	c1cnc(n1C)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:4,5,2,1,3,7,6/rA:15nCCCCCNNHHHHHHHH/rB:d1;;s3;;s1s3s5;s2d3;s1;s2;s4;s4;s4;s5;s5;s5;/rC:;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;
Duplicates	DB03789_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p7.sdf