CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04401 (4714)

Formula C₅H₁₂NO

MW 102.16

InChIKey SXKNCCSPZDCRFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

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 0.09

logP -0.1085

PSA 17.07

MR 28.7234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.61737

PM7_Total_Energy_ev -1250.3892

PM7_Electronic_Energy_ev -5883.52056

PM7_Dipole_Debye 4.71126

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.787

PM7_LUMO_Energy_ev -4.552

PM7_COSMO_Area_square_ang 147.78

PM7_COSMO_Volue_cubic_ang 149.04

PM7_Electron_Affinity_ev 4.552

PM7_Ionization_Energy_ev 14.787

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -9.6695

PM7_Electronigativity_ev 9.6695

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 9.1352447728383

OPENEYE_Name trimethyl(2-oxoethyl)ammonium

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

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

InChI 1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

InChI_3D 1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

AuxInfo 1/0/N:2,3,4,5,1,6,7/E:(1,2,3)/CRV:6+1/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;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;1,0,0;-.25,.433,0;-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 DB04401

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.sdf

Formula	C₅H₁₂NO
MW	102.16
InChIKey	SXKNCCSPZDCRFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
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	0.09
logP	-0.1085
PSA	17.07
MR	28.7234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.61737
PM7_Total_Energy_ev	-1250.3892
PM7_Electronic_Energy_ev	-5883.52056
PM7_Dipole_Debye	4.71126
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.787
PM7_LUMO_Energy_ev	-4.552
PM7_COSMO_Area_square_ang	147.78
PM7_COSMO_Volue_cubic_ang	149.04
PM7_Electron_Affinity_ev	4.552
PM7_Ionization_Energy_ev	14.787
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-9.6695
PM7_Electronigativity_ev	9.6695
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	9.1352447728383
OPENEYE_Name	trimethyl(2-oxoethyl)ammonium
SMILES	C(=O)C[N+](C)(C)C
Canonical_SMILES	O=CC[N+](C)(C)C
InChI	1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChI_3D	1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
AuxInfo	1/0/N:2,3,4,5,1,6,7/E:(1,2,3)/CRV:6+1/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;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;1,0,0;-.25,.433,0;-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	DB04401
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04401.sdf