CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195448 (108523)

Formula C₆H₁₆NO

MW 118.2

InChIKey VTQHAQXFSHDMHT-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 2

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 84.60603

PM7_Total_Energy_ev -1428.19387

PM7_Electronic_Energy_ev -7504.55411

PM7_Dipole_Debye 8.73268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.688

PM7_LUMO_Energy_ev -3.946

PM7_COSMO_Area_square_ang 171.79

PM7_COSMO_Volue_cubic_ang 174.59

PM7_Electron_Affinity_ev 3.946

PM7_Ionization_Energy_ev 14.688

PM7_Energy_Gap_ev 10.742

PM7_Global_Hardness_ev 5.371

PM7_Global_Softness_ev 0.1861850679575498

PM7_Chemical_Potential_ev -9.317

PM7_Electronigativity_ev 9.317

PM7_Back_Donation_Energy_ev -1.34275

PM7_Electrophilicity_ev 8.081036026810649

OPENEYE_Name [(1~{S},2~{S})-1-(hydroxymethyl)-2-methyl-butyl]ammonium

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

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

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

InChI_3D 1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/t5-,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s4s5;s6;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;2,-1,0;1,0,0;4,0,0;2,0,0;3,0,0;3,1,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;4,-.5,0;4,.5,0;2,.5,0;3,-.5,0;3.5,1,0;2.5,1,0;3,1.5,0;5.25,-.433,0;

Duplicates ChEBI195448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	VTQHAQXFSHDMHT-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	2
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	84.60603
PM7_Total_Energy_ev	-1428.19387
PM7_Electronic_Energy_ev	-7504.55411
PM7_Dipole_Debye	8.73268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.688
PM7_LUMO_Energy_ev	-3.946
PM7_COSMO_Area_square_ang	171.79
PM7_COSMO_Volue_cubic_ang	174.59
PM7_Electron_Affinity_ev	3.946
PM7_Ionization_Energy_ev	14.688
PM7_Energy_Gap_ev	10.742
PM7_Global_Hardness_ev	5.371
PM7_Global_Softness_ev	0.1861850679575498
PM7_Chemical_Potential_ev	-9.317
PM7_Electronigativity_ev	9.317
PM7_Back_Donation_Energy_ev	-1.34275
PM7_Electrophilicity_ev	8.081036026810649
OPENEYE_Name	[(1~{S},2~{S})-1-(hydroxymethyl)-2-methyl-butyl]ammonium
SMILES	CCC(C)C(CO)[NH3+]
Canonical_SMILES	CC[C@@H]([C@@H](CO)[NH3+])C
InChI	1/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/fC6H16NO/h7H/q+1
InChI_3D	1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/p+1/t5-,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s4s5;s6;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;2,-1,0;1,0,0;4,0,0;2,0,0;3,0,0;3,1,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;4,-.5,0;4,.5,0;2,.5,0;3,-.5,0;3.5,1,0;2.5,1,0;3,1.5,0;5.25,-.433,0;
Duplicates	ChEBI195448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195448.sdf