CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01494_m2 (1694)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey KWIUHFFTVRNATP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP -0.2228

PSA 37.3

MR 30.2952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.34535

PM7_Total_Energy_ev -1538.15303

PM7_Electronic_Energy_ev -7114.66267

PM7_Dipole_Debye 13.38206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 155.06

PM7_COSMO_Volue_cubic_ang 159.54

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.6408107847857485

OPENEYE_Name 2-(trimethylammonio)acetate

SMILES C(=O)(C[N+](C)(C)C)[O-]

Canonical_SMILES OC(=O)C[N+](C)(C)C

InChI 1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

InChI_3D 1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/CRV:6+1,7-1/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates DB01494_m2;DB06756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	KWIUHFFTVRNATP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	-0.2228
PSA	37.3
MR	30.2952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.34535
PM7_Total_Energy_ev	-1538.15303
PM7_Electronic_Energy_ev	-7114.66267
PM7_Dipole_Debye	13.38206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	155.06
PM7_COSMO_Volue_cubic_ang	159.54
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.6408107847857485
OPENEYE_Name	2-(trimethylammonio)acetate
SMILES	C(=O)(C[N+](C)(C)C)[O-]
Canonical_SMILES	OC(=O)C[N+](C)(C)C
InChI	1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChI_3D	1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/CRV:6+1,7-1/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	DB01494_m2;DB06756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01494_m2.sdf