CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195505_s0 (108568)

Formula C₆H₁₆NO

MW 118.2

InChIKey IOYVGJNAPMXLLT-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 0.61

logP -0.2222

PSA 47.87

MR 36.0829

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.40125

PM7_Total_Energy_ev -1428.70347

PM7_Electronic_Energy_ev -7561.26421

PM7_Dipole_Debye 5.47847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.095

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 170.93

PM7_COSMO_Volue_cubic_ang 174.11

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 15.095

PM7_Energy_Gap_ev 11.436

PM7_Global_Hardness_ev 5.718

PM7_Global_Softness_ev 0.17488632388947184

PM7_Chemical_Potential_ev -9.377

PM7_Electronigativity_ev 9.377

PM7_Back_Donation_Energy_ev -1.4295

PM7_Electrophilicity_ev 7.688713623644631

OPENEYE_Name [(1~{S},2~{R})-1-ethyl-2-hydroxy-butyl]ammonium

SMILES CCC(C(CC)O)[NH3+]

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

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

InChI_3D 1S/C6H15NO/c1-3-5(7)6(8)4-2/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;s2;s3;s4s5;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;1,4,0;0,1,0;0,4,0;0,2,0;0,3,0;1,2,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;-.5,1,0;.5,1,0;-.5,4,0;0,4.5,0;-.5,2,0;.5,3,0;1,1.5,0;1,2.5,0;1.5,2,0;-1.25,3.433,0;

Duplicates ChEBI195505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	IOYVGJNAPMXLLT-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	0.61
logP	-0.2222
PSA	47.87
MR	36.0829
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.40125
PM7_Total_Energy_ev	-1428.70347
PM7_Electronic_Energy_ev	-7561.26421
PM7_Dipole_Debye	5.47847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.095
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	170.93
PM7_COSMO_Volue_cubic_ang	174.11
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	15.095
PM7_Energy_Gap_ev	11.436
PM7_Global_Hardness_ev	5.718
PM7_Global_Softness_ev	0.17488632388947184
PM7_Chemical_Potential_ev	-9.377
PM7_Electronigativity_ev	9.377
PM7_Back_Donation_Energy_ev	-1.4295
PM7_Electrophilicity_ev	7.688713623644631
OPENEYE_Name	[(1~{S},2~{R})-1-ethyl-2-hydroxy-butyl]ammonium
SMILES	CCC(C(CC)O)[NH3+]
Canonical_SMILES	CC[C@@H]([C@@H](CC)O)[NH3+]
InChI	1/C6H15NO/c1-3-5(7)6(8)4-2/h5-6,8H,3-4,7H2,1-2H3/p+1/fC6H16NO/h7H/q+1
InChI_3D	1S/C6H15NO/c1-3-5(7)6(8)4-2/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;s2;s3;s4s5;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;1,4,0;0,1,0;0,4,0;0,2,0;0,3,0;1,2,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;-.5,1,0;.5,1,0;-.5,4,0;0,4.5,0;-.5,2,0;.5,3,0;1,1.5,0;1,2.5,0;1.5,2,0;-1.25,3.433,0;
Duplicates	ChEBI195505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195505_s0.sdf