CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17059_s0 (6109)

Formula C₆H₁₆NO

MW 118.2

InChIKey JPKKMFOXWKNEEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 0.13

logP 0.0734

PSA 20.23

MR 34.4922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.56856

PM7_Total_Energy_ev -1428.20326

PM7_Electronic_Energy_ev -7624.17432

PM7_Dipole_Debye 3.87563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.685

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 171.23

PM7_COSMO_Volue_cubic_ang 178.02

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 14.685

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -9.4025

PM7_Electronigativity_ev 9.4025

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 8.367913511594889

OPENEYE_Name [(2~{R})-2-hydroxypropyl]-trimethyl-ammonium

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

Canonical_SMILES C[C@H](C[N+](C)(C)C)O

InChI 1/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1

InChI_3D 1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)/CRV:7+1/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;4,0,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;4,.5,0;4,-.5,0;4.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;2.5,1,0;3.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;1,-.5,0;.567,1.25,0;

Duplicates ChEBI17059_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	JPKKMFOXWKNEEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	0.13
logP	0.0734
PSA	20.23
MR	34.4922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.56856
PM7_Total_Energy_ev	-1428.20326
PM7_Electronic_Energy_ev	-7624.17432
PM7_Dipole_Debye	3.87563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.685
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	171.23
PM7_COSMO_Volue_cubic_ang	178.02
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	14.685
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-9.4025
PM7_Electronigativity_ev	9.4025
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	8.367913511594889
OPENEYE_Name	[(2~{R})-2-hydroxypropyl]-trimethyl-ammonium
SMILES	CC(C[N+](C)(C)C)O
Canonical_SMILES	C[C@H](C[N+](C)(C)C)O
InChI	1/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1
InChI_3D	1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)/CRV:7+1/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s4s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;4,0,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;4,.5,0;4,-.5,0;4.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;2.5,1,0;3.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;1,-.5,0;.567,1.25,0;
Duplicates	ChEBI17059_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17059_s0.sdf