CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03789_p0 (4074)

Formula C₅H₉N₂

MW 97.14

InChIKey GIWQSPITLQVMSG-AFTHFKJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

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 0.85

logP 0.9427

PSA 20.72

MR 29.4177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.27945

PM7_Total_Energy_ev -1101.27785

PM7_Electronic_Energy_ev -5040.88237

PM7_Dipole_Debye 0.9104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.834

PM7_LUMO_Energy_ev -4.692

PM7_COSMO_Area_square_ang 140.27

PM7_COSMO_Volue_cubic_ang 131.92

PM7_Electron_Affinity_ev 4.692

PM7_Ionization_Energy_ev 14.834

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -9.763

PM7_Electronigativity_ev 9.763

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 9.398162985604417

OPENEYE_Name 1,2-dimethylimidazol-3-ium

SMILES c1c[nH+]c(n1C)C

Canonical_SMILES Cn1cc[nH]c1C

InChI 1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1/fC5H9N2/h6H/q+1

InChI_3D 1S/C5H9N2/c1-5-6-3-4-7(5)2/h3-4,6H,1-2H3

AuxInfo 1/1/N:4,5,2,1,3,7,6/F:m/rA:16nCCCCCNN+HHHHHHHHH/rB:d1;;s3;;s1s3s5;s2d3;s1;s2;s4;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;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;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.4999,2.0426,0;

Duplicates DB03789_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.sdf

Formula	C₅H₉N₂
MW	97.14
InChIKey	GIWQSPITLQVMSG-AFTHFKJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
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	0.85
logP	0.9427
PSA	20.72
MR	29.4177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.27945
PM7_Total_Energy_ev	-1101.27785
PM7_Electronic_Energy_ev	-5040.88237
PM7_Dipole_Debye	0.9104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.834
PM7_LUMO_Energy_ev	-4.692
PM7_COSMO_Area_square_ang	140.27
PM7_COSMO_Volue_cubic_ang	131.92
PM7_Electron_Affinity_ev	4.692
PM7_Ionization_Energy_ev	14.834
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-9.763
PM7_Electronigativity_ev	9.763
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	9.398162985604417
OPENEYE_Name	1,2-dimethylimidazol-3-ium
SMILES	c1c[nH+]c(n1C)C
Canonical_SMILES	Cn1cc[nH]c1C
InChI	1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1/fC5H9N2/h6H/q+1
InChI_3D	1S/C5H9N2/c1-5-6-3-4-7(5)2/h3-4,6H,1-2H3
AuxInfo	1/1/N:4,5,2,1,3,7,6/F:m/rA:16nCCCCCNN+HHHHHHHHH/rB:d1;;s3;;s1s3s5;s2d3;s1;s2;s4;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;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;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.4999,2.0426,0;
Duplicates	DB03789_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03789_p0.sdf