CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7034 (3218)

Formula C₉H₂₀NO₂

MW 174.26

InChIKey UQOFGTXDASPNLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.2309

PSA 29.46

MR 47.8842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.41473

PM7_Total_Energy_ev -2146.03498

PM7_Electronic_Energy_ev -13531.03311

PM7_Dipole_Debye 7.80549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.493

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 221.08

PM7_COSMO_Volue_cubic_ang 241.74

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 13.493

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -8.73

PM7_Electronigativity_ev 8.73

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 8.000514381692211

OPENEYE_Name [(2~{S},4~{R},5~{S})-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]methyl-trimethyl-ammonium

SMILES C1C(C(OC1C[N+](C)(C)C)C)O

Canonical_SMILES O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C

InChI 1/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1

InChI_3D 1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1

AuxInfo 1/0/N:5,6,7,8,1,9,4,3,2,10,12,11/E:(2,3,4)/CRV:10+1/rA:32cCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;;;;s3;s6s7s8s9;s3s4;s2;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.4132,-1.079,0;-3.2256,.7486,0;-1.9056,.241,0;-2.8194,-.1652,0;.5008,1.5426,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;-1.9563,-.8759,0;-2.8701,-1.2821,0;-2.2101,-1.5359,0;-2.7687,.9517,0;-3.6825,.5455,0;-3.4287,1.2055,0;-2.1087,.6979,0;-1.7025,-.2159,0;2.8664,-.8424,0;

Duplicates ChEBI7034

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.sdf

Formula	C₉H₂₀NO₂
MW	174.26
InChIKey	UQOFGTXDASPNLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.2309
PSA	29.46
MR	47.8842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.41473
PM7_Total_Energy_ev	-2146.03498
PM7_Electronic_Energy_ev	-13531.03311
PM7_Dipole_Debye	7.80549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.493
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	221.08
PM7_COSMO_Volue_cubic_ang	241.74
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	13.493
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-8.73
PM7_Electronigativity_ev	8.73
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	8.000514381692211
OPENEYE_Name	[(2~{S},4~{R},5~{S})-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]methyl-trimethyl-ammonium
SMILES	C1C(C(OC1C[N+](C)(C)C)C)O
Canonical_SMILES	O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
InChI	1/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1
InChI_3D	1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1
AuxInfo	1/0/N:5,6,7,8,1,9,4,3,2,10,12,11/E:(2,3,4)/CRV:10+1/rA:32cCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;;;;s3;s6s7s8s9;s3s4;s2;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.4132,-1.079,0;-3.2256,.7486,0;-1.9056,.241,0;-2.8194,-.1652,0;.5008,1.5426,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-3.9363,-.1145,0;-3.5301,-1.0283,0;-4.1901,-.7745,0;-1.9563,-.8759,0;-2.8701,-1.2821,0;-2.2101,-1.5359,0;-2.7687,.9517,0;-3.6825,.5455,0;-3.4287,1.2055,0;-2.1087,.6979,0;-1.7025,-.2159,0;2.8664,-.8424,0;
Duplicates	ChEBI7034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7034.sdf