CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105536 (5743)

Formula C₆H₁₆NO

MW 118.2

InChIKey VKHSBLZDXXEWNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

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 -0.01

logP 0.075

PSA 20.23

MR 34.4922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.68712

PM7_Total_Energy_ev -1427.8493

PM7_Electronic_Energy_ev -7532.59894

PM7_Dipole_Debye 4.32081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.463

PM7_LUMO_Energy_ev -4.306

PM7_COSMO_Area_square_ang 171.08

PM7_COSMO_Volue_cubic_ang 176.48

PM7_Electron_Affinity_ev 4.306

PM7_Ionization_Energy_ev 14.463

PM7_Energy_Gap_ev 10.157

PM7_Global_Hardness_ev 5.0785

PM7_Global_Softness_ev 0.19690853598503494

PM7_Chemical_Potential_ev -9.3845

PM7_Electronigativity_ev 9.3845

PM7_Back_Donation_Energy_ev -1.269625

PM7_Electrophilicity_ev 8.670753199763709

OPENEYE_Name ethyl-(2-hydroxyethyl)-dimethyl-ammonium

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

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

InChI 1/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1

InChI_3D 1S/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/CRV:7+1/rA:24nCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;2,1,0;3,0,0;1,0,0;2,-1,0;2,-2,0;2,0,0;2,-3,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,-2,0;1.5,-2,0;2.433,-3.25,0;

Duplicates CHEMBL105536;CHEMBL118742_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	VKHSBLZDXXEWNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
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	-0.01
logP	0.075
PSA	20.23
MR	34.4922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.68712
PM7_Total_Energy_ev	-1427.8493
PM7_Electronic_Energy_ev	-7532.59894
PM7_Dipole_Debye	4.32081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.463
PM7_LUMO_Energy_ev	-4.306
PM7_COSMO_Area_square_ang	171.08
PM7_COSMO_Volue_cubic_ang	176.48
PM7_Electron_Affinity_ev	4.306
PM7_Ionization_Energy_ev	14.463
PM7_Energy_Gap_ev	10.157
PM7_Global_Hardness_ev	5.0785
PM7_Global_Softness_ev	0.19690853598503494
PM7_Chemical_Potential_ev	-9.3845
PM7_Electronigativity_ev	9.3845
PM7_Back_Donation_Energy_ev	-1.269625
PM7_Electrophilicity_ev	8.670753199763709
OPENEYE_Name	ethyl-(2-hydroxyethyl)-dimethyl-ammonium
SMILES	CC[N+](C)(C)CCO
Canonical_SMILES	OCC[N+](CC)(C)C
InChI	1/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1
InChI_3D	1S/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/CRV:7+1/rA:24nCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;2,1,0;3,0,0;1,0,0;2,-1,0;2,-2,0;2,0,0;2,-3,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,-2,0;1.5,-2,0;2.433,-3.25,0;
Duplicates	CHEMBL105536;CHEMBL118742_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105536.sdf