CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195498 (108562)

Formula C₆H₁₆NO

MW 118.2

InChIKey VPSSPAXIFBTOHY-HLBJNIKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP -0.3647

PSA 47.87

MR 36.0829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.99899

PM7_Total_Energy_ev -1428.26913

PM7_Electronic_Energy_ev -7407.00058

PM7_Dipole_Debye 8.84464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.73

PM7_LUMO_Energy_ev -3.97

PM7_COSMO_Area_square_ang 175.32

PM7_COSMO_Volue_cubic_ang 176.48

PM7_Electron_Affinity_ev 3.97

PM7_Ionization_Energy_ev 14.73

PM7_Energy_Gap_ev 10.76

PM7_Global_Hardness_ev 5.38

PM7_Global_Softness_ev 0.18587360594795538

PM7_Chemical_Potential_ev -9.35

PM7_Electronigativity_ev 9.35

PM7_Back_Donation_Energy_ev -1.345

PM7_Electrophilicity_ev 8.124767657992566

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]ammonium

SMILES CC(C)CC(CO)[NH3+]

Canonical_SMILES OC[C@H](CC(C)C)[NH3+]

InChI 1/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/fC6H16NO/h7H/q+1

InChI_3D 1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)/F:m/E:m/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;1,1,0;0,2,0;0,4,0;0,1,0;0,3,0;-1,3,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;-.5,1,0;.5,3,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;-.433,5.25,0;

Duplicates ChEBI195498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	VPSSPAXIFBTOHY-HLBJNIKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	-0.3647
PSA	47.87
MR	36.0829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.99899
PM7_Total_Energy_ev	-1428.26913
PM7_Electronic_Energy_ev	-7407.00058
PM7_Dipole_Debye	8.84464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.73
PM7_LUMO_Energy_ev	-3.97
PM7_COSMO_Area_square_ang	175.32
PM7_COSMO_Volue_cubic_ang	176.48
PM7_Electron_Affinity_ev	3.97
PM7_Ionization_Energy_ev	14.73
PM7_Energy_Gap_ev	10.76
PM7_Global_Hardness_ev	5.38
PM7_Global_Softness_ev	0.18587360594795538
PM7_Chemical_Potential_ev	-9.35
PM7_Electronigativity_ev	9.35
PM7_Back_Donation_Energy_ev	-1.345
PM7_Electrophilicity_ev	8.124767657992566
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]ammonium
SMILES	CC(C)CC(CO)[NH3+]
Canonical_SMILES	OC[C@H](CC(C)C)[NH3+]
InChI	1/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/fC6H16NO/h7H/q+1
InChI_3D	1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)/F:m/E:m/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;1,1,0;0,2,0;0,4,0;0,1,0;0,3,0;-1,3,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;-.5,1,0;.5,3,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;-.433,5.25,0;
Duplicates	ChEBI195498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195498.sdf