CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00122 (16)

Formula C₅H₁₄NO

MW 104.17

InChIKey OEYIOHPDSNJKLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.3151

PSA 20.23

MR 29.6852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.61559

PM7_Total_Energy_ev -1277.81871

PM7_Electronic_Energy_ev -6210.5236

PM7_Dipole_Debye 4.69762

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.539

PM7_LUMO_Energy_ev -4.463

PM7_COSMO_Area_square_ang 155.99

PM7_COSMO_Volue_cubic_ang 156.32

PM7_Electron_Affinity_ev 4.463

PM7_Ionization_Energy_ev 14.539

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -9.501

PM7_Electronigativity_ev 9.501

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 8.958813120285829

OPENEYE_Name 2-hydroxyethyl(trimethyl)ammonium

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

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

InChI 1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

InChI_3D 1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2,3)/CRV:6+1/rA:21nCCCCCN+OHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.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;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;

Duplicates DB00122;DB01303_m2;DB01401_m1;DB09277_m1;DB09563;DB12628;DB14006_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.sdf

Formula	C₅H₁₄NO
MW	104.17
InChIKey	OEYIOHPDSNJKLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.3151
PSA	20.23
MR	29.6852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.61559
PM7_Total_Energy_ev	-1277.81871
PM7_Electronic_Energy_ev	-6210.5236
PM7_Dipole_Debye	4.69762
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.539
PM7_LUMO_Energy_ev	-4.463
PM7_COSMO_Area_square_ang	155.99
PM7_COSMO_Volue_cubic_ang	156.32
PM7_Electron_Affinity_ev	4.463
PM7_Ionization_Energy_ev	14.539
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-9.501
PM7_Electronigativity_ev	9.501
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	8.958813120285829
OPENEYE_Name	2-hydroxyethyl(trimethyl)ammonium
SMILES	C[N+](C)(C)CCO
Canonical_SMILES	OCC[N+](C)(C)C
InChI	1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChI_3D	1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2,3)/CRV:6+1/rA:21nCCCCCN+OHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.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;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;
Duplicates	DB00122;DB01303_m2;DB01401_m1;DB09277_m1;DB09563;DB12628;DB14006_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00122.sdf