CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03095 (3376)

Formula C₄H₁₂N

MW 74.15

InChIKey QEMXHQIAXOOASZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.3224

PSA 0

MR 23.7164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.38219

PM7_Total_Energy_ev -832.90375

PM7_Electronic_Energy_ev -3807.12137

PM7_Dipole_Debye 0.00062

PM7_Point_Group Td

PM7_HOMO_Energy_ev -18.351

PM7_LUMO_Energy_ev -4.408

PM7_COSMO_Area_square_ang 129.5

PM7_COSMO_Volue_cubic_ang 124.72

PM7_Electron_Affinity_ev 4.408

PM7_Ionization_Energy_ev 18.351

PM7_Energy_Gap_ev 13.943

PM7_Global_Hardness_ev 6.9715

PM7_Global_Softness_ev 0.14344115326687226

PM7_Chemical_Potential_ev -11.3795

PM7_Electronigativity_ev 11.3795

PM7_Back_Donation_Energy_ev -1.742875

PM7_Electrophilicity_ev 9.287314082335222

OPENEYE_Name tetramethylammonium

SMILES C[N+](C)(C)C

Canonical_SMILES C[N+](C)(C)C

InChI 1/C4H12N/c1-5(2,3)4/h1-4H3/q+1

InChI_3D 1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3,4)/CRV:5+1/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;

Duplicates DB03095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.sdf

Formula	C₄H₁₂N
MW	74.15
InChIKey	QEMXHQIAXOOASZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.3224
PSA	0
MR	23.7164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.38219
PM7_Total_Energy_ev	-832.90375
PM7_Electronic_Energy_ev	-3807.12137
PM7_Dipole_Debye	0.00062
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-18.351
PM7_LUMO_Energy_ev	-4.408
PM7_COSMO_Area_square_ang	129.5
PM7_COSMO_Volue_cubic_ang	124.72
PM7_Electron_Affinity_ev	4.408
PM7_Ionization_Energy_ev	18.351
PM7_Energy_Gap_ev	13.943
PM7_Global_Hardness_ev	6.9715
PM7_Global_Softness_ev	0.14344115326687226
PM7_Chemical_Potential_ev	-11.3795
PM7_Electronigativity_ev	11.3795
PM7_Back_Donation_Energy_ev	-1.742875
PM7_Electrophilicity_ev	9.287314082335222
OPENEYE_Name	tetramethylammonium
SMILES	C[N+](C)(C)C
Canonical_SMILES	C[N+](C)(C)C
InChI	1/C4H12N/c1-5(2,3)4/h1-4H3/q+1
InChI_3D	1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3,4)/CRV:5+1/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;
Duplicates	DB03095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03095.sdf