CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105546 (5750)

Formula C₈H₂₀NO

MW 146.25

InChIKey OFKCUKBBQZATTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

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 0.98

logP 0.8552

PSA 20.23

MR 44.1062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.9969

PM7_Total_Energy_ev -1727.78566

PM7_Electronic_Energy_ev -10149.44623

PM7_Dipole_Debye 5.53002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.412

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 211.02

PM7_COSMO_Volue_cubic_ang 220.22

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 14.412

PM7_Energy_Gap_ev 10.179

PM7_Global_Hardness_ev 5.0895

PM7_Global_Softness_ev 0.19648295510364475

PM7_Chemical_Potential_ev -9.3225

PM7_Electronigativity_ev 9.3225

PM7_Back_Donation_Energy_ev -1.272375

PM7_Electrophilicity_ev 8.538069186560566

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

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

Canonical_SMILES CCCC[N+](CCO)(C)C

InChI 1/C8H20NO/c1-4-5-6-9(2,3)7-8-10/h10H,4-8H2,1-3H3/q+1

InChI_3D 1S/C8H20NO/c1-4-5-6-9(2,3)7-8-10/h10H,4-8H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/CRV:9+1/rA:30nCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;;s7;s2s3s6s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;3,2,0;4,1,0;0,1,0;1,1,0;2,1,0;3,0,0;3,-1,0;3,1,0;3,-2,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,2.5,0;4,1.5,0;4,.5,0;4.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;2.5,0,0;3.5,0,0;3.5,-1,0;2.5,-1,0;3.433,-2.25,0;

Duplicates CHEMBL105546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.sdf

Formula	C₈H₂₀NO
MW	146.25
InChIKey	OFKCUKBBQZATTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
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	0.98
logP	0.8552
PSA	20.23
MR	44.1062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.9969
PM7_Total_Energy_ev	-1727.78566
PM7_Electronic_Energy_ev	-10149.44623
PM7_Dipole_Debye	5.53002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.412
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	211.02
PM7_COSMO_Volue_cubic_ang	220.22
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	14.412
PM7_Energy_Gap_ev	10.179
PM7_Global_Hardness_ev	5.0895
PM7_Global_Softness_ev	0.19648295510364475
PM7_Chemical_Potential_ev	-9.3225
PM7_Electronigativity_ev	9.3225
PM7_Back_Donation_Energy_ev	-1.272375
PM7_Electrophilicity_ev	8.538069186560566
OPENEYE_Name	butyl-(2-hydroxyethyl)-dimethyl-ammonium
SMILES	CCCC[N+](C)(C)CCO
Canonical_SMILES	CCCC[N+](CCO)(C)C
InChI	1/C8H20NO/c1-4-5-6-9(2,3)7-8-10/h10H,4-8H2,1-3H3/q+1
InChI_3D	1S/C8H20NO/c1-4-5-6-9(2,3)7-8-10/h10H,4-8H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/CRV:9+1/rA:30nCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;;s7;s2s3s6s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;3,2,0;4,1,0;0,1,0;1,1,0;2,1,0;3,0,0;3,-1,0;3,1,0;3,-2,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,2.5,0;4,1.5,0;4,.5,0;4.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;2.5,0,0;3.5,0,0;3.5,-1,0;2.5,-1,0;3.433,-2.25,0;
Duplicates	CHEMBL105546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105546.sdf