CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04455 (4769)

Formula C₅H₁₂NO₂

MW 118.16

InChIKey KWIUHFFTVRNATP-UTRIYAEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -0.2228

PSA 37.3

MR 30.2952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.7489

PM7_Total_Energy_ev -1546.31071

PM7_Electronic_Energy_ev -7307.84003

PM7_Dipole_Debye 5.49376

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.477

PM7_LUMO_Energy_ev -4.765

PM7_COSMO_Area_square_ang 158.34

PM7_COSMO_Volue_cubic_ang 160.83

PM7_Electron_Affinity_ev 4.765

PM7_Ionization_Energy_ev 15.477

PM7_Energy_Gap_ev 10.712

PM7_Global_Hardness_ev 5.356

PM7_Global_Softness_ev 0.18670649738610903

PM7_Chemical_Potential_ev -10.121

PM7_Electronigativity_ev 10.121

PM7_Back_Donation_Energy_ev -1.339

PM7_Electrophilicity_ev 9.562606516056759

OPENEYE_Name carboxymethyl(trimethyl)ammonium

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/p+1/fC5H12NO2/h7H/q+1

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2,3)/CRV:6+1,8-1/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;

Duplicates DB04455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.sdf

Formula	C₅H₁₂NO₂
MW	118.16
InChIKey	KWIUHFFTVRNATP-UTRIYAEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-0.2228
PSA	37.3
MR	30.2952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.7489
PM7_Total_Energy_ev	-1546.31071
PM7_Electronic_Energy_ev	-7307.84003
PM7_Dipole_Debye	5.49376
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.477
PM7_LUMO_Energy_ev	-4.765
PM7_COSMO_Area_square_ang	158.34
PM7_COSMO_Volue_cubic_ang	160.83
PM7_Electron_Affinity_ev	4.765
PM7_Ionization_Energy_ev	15.477
PM7_Energy_Gap_ev	10.712
PM7_Global_Hardness_ev	5.356
PM7_Global_Softness_ev	0.18670649738610903
PM7_Chemical_Potential_ev	-10.121
PM7_Electronigativity_ev	10.121
PM7_Back_Donation_Energy_ev	-1.339
PM7_Electrophilicity_ev	9.562606516056759
OPENEYE_Name	carboxymethyl(trimethyl)ammonium
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/p+1/fC5H12NO2/h7H/q+1
InChI_3D	1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2,3)/CRV:6+1,8-1/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;
Duplicates	DB04455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04455.sdf