CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192727 (106283)

Formula C₁₂H₂₃NO₅

MW 261.32

InChIKey FANTUGMIEAASNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.096

PSA 83.83

MR 66.391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.67709

PM7_Total_Energy_ev -3445.93046

PM7_Electronic_Energy_ev -24602.44192

PM7_Dipole_Debye 18.2492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 283.43

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 6.512

PM7_Global_Hardness_ev 3.256

PM7_Global_Softness_ev 0.3071253071253071

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.814

PM7_Electrophilicity_ev 3.1693564189189187

OPENEYE_Name (3~{R})-3-[(2~{R})-2-hydroxy-3-methyl-butanoyl]oxy-4-(trimethylammonio)butanoate

SMILES C(=O)(CC(C[N+](C)(C)C)OC(=O)C(C(C)C)O)[O-]

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

InChI 1/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3

InChI_3D 1S/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3/p+1/t9-,11-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,11,12,1,10,2,13,14,15,17,16,18/E:(1,2)(3,4,5)(14,15)/CRV:13+1,14-1/rA:41cCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2;s3s4s10;s8s9;s5s6s7s9;s1;d1;d2;s10;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;/rC:;-1.134,-2.2321,0;-3,-3.4641,0;-1.2679,-4.4641,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;-1.634,-3.0981,0;-2.134,-3.9641,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-2.5,-2.5981,0;-.134,-2.2321,0;-2.75,-3.0311,0;-3.25,-3.8971,0;-3.433,-3.2141,0;-1.518,-4.8971,0;-1.0179,-4.0311,0;-.8349,-4.7141,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;-1.201,-3.3481,0;-2.384,-4.3971,0;.616,-.933,0;-2.5,-2.0981,0;

Duplicates ChEBI192727

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.sdf

Formula	C₁₂H₂₃NO₅
MW	261.32
InChIKey	FANTUGMIEAASNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.096
PSA	83.83
MR	66.391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.67709
PM7_Total_Energy_ev	-3445.93046
PM7_Electronic_Energy_ev	-24602.44192
PM7_Dipole_Debye	18.2492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	283.43
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	6.512
PM7_Global_Hardness_ev	3.256
PM7_Global_Softness_ev	0.3071253071253071
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.814
PM7_Electrophilicity_ev	3.1693564189189187
OPENEYE_Name	(3~{R})-3-[(2~{R})-2-hydroxy-3-methyl-butanoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)C(C(C)C)O)[O-]
Canonical_SMILES	OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)[C@@H](C(C)C)O
InChI	1/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3
InChI_3D	1S/C12H23NO5/c1-8(2)11(16)12(17)18-9(6-10(14)15)7-13(3,4)5/h8-9,11,16H,6-7H2,1-5H3/p+1/t9-,11-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,11,12,1,10,2,13,14,15,17,16,18/E:(1,2)(3,4,5)(14,15)/CRV:13+1,14-1/rA:41cCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2;s3s4s10;s8s9;s5s6s7s9;s1;d1;d2;s10;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;/rC:;-1.134,-2.2321,0;-3,-3.4641,0;-1.2679,-4.4641,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;-1.634,-3.0981,0;-2.134,-3.9641,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-1.634,-1.366,0;-2.5,-2.5981,0;-.134,-2.2321,0;-2.75,-3.0311,0;-3.25,-3.8971,0;-3.433,-3.2141,0;-1.518,-4.8971,0;-1.0179,-4.0311,0;-.8349,-4.7141,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;-1.201,-3.3481,0;-2.384,-4.3971,0;.616,-.933,0;-2.5,-2.0981,0;
Duplicates	ChEBI192727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192727.sdf