CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183234 (98085)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey NXDDNODAJKZARA-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP -2.0335

PSA 61.97

MR 38.0433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.06517

PM7_Total_Energy_ev -1983.13683

PM7_Electronic_Energy_ev -9958.77342

PM7_Dipole_Debye 20.58025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 184.69

PM7_COSMO_Volue_cubic_ang 185.7

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 3.082020551967117

OPENEYE_Name (3~{R})-4-(dimethylammonio)-3-hydroxy-butanoate

SMILES C(=O)(CC(C[NH+](C)C)O)[O-]

Canonical_SMILES C[NH+](C[C@@H](CC(=O)O)O)C

InChI 1/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9/E:(1,2)(9,10)/F:m/E:m/rA:23cCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;;s1;;s4s5;s2s3s5;s1;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;.299,-1.9821,0;

Duplicates ChEBI183234

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	NXDDNODAJKZARA-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	-2.0335
PSA	61.97
MR	38.0433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.06517
PM7_Total_Energy_ev	-1983.13683
PM7_Electronic_Energy_ev	-9958.77342
PM7_Dipole_Debye	20.58025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	184.69
PM7_COSMO_Volue_cubic_ang	185.7
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	3.082020551967117
OPENEYE_Name	(3~{R})-4-(dimethylammonio)-3-hydroxy-butanoate
SMILES	C(=O)(CC(C[NH+](C)C)O)[O-]
Canonical_SMILES	C[NH+](C[C@@H](CC(=O)O)O)C
InChI	1/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9/E:(1,2)(9,10)/F:m/E:m/rA:23cCCCCCCN+O-OOHHHHHHHHHHHHH/rB:;;s1;;s4s5;s2s3s5;s1;d1;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;.299,-1.9821,0;
Duplicates	ChEBI183234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183234.sdf