CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193083_s0 (106516)

Formula C₆H₁₀NO₅

MW 176.15

InChIKey JHNXGAXXJGEJGB-XNZHPJJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.64

logP -2.184

PSA 111.44

MR 39.7208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.44658

PM7_Total_Energy_ev -2536.92897

PM7_Electronic_Energy_ev -12484.86267

PM7_Dipole_Debye 6.88168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.524

PM7_LUMO_Energy_ev 3.267

PM7_COSMO_Area_square_ang 195.81

PM7_COSMO_Volue_cubic_ang 202.47

PM7_Electron_Affinity_ev -3.267

PM7_Ionization_Energy_ev 5.524

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -1.1285

PM7_Electronigativity_ev 1.1285

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 0.14486545899215106

OPENEYE_Name (3~{R})-3-[[(~{R})-carboxylato(hydroxy)methyl]ammonio]butanoate

SMILES C(=O)(CC(C)[NH2+]C(C(=O)[O-])O)[O-]

Canonical_SMILES OC(=O)C[C@H]([NH2+][C@@H](C(=O)O)O)C

InChI 1/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p-1/fC6H10NO5/h7H/q-1

InChI_3D 1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p+1/t3-,5-/m1/s1

AuxInfo 1/1/N:3,4,6,1,5,2,7,8,10,12,9,11/E:(8,9)(11,12)/F:m/E:m/rA:22cCCCCCCN+O-O-OOOHHHHHHHHHH/rB:;;s1;s2;s3s4;s5s6;s1;s2;d1;d2;s5;s3;s3;s3;s4;s4;s5;s6;s7;s7;s12;/rC:;-3.5981,-.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-2.7321,-.7321,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-4.4641,-.7321,0;1,0,0;-3.5981,.7679,0;-2.2321,.134,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,.567,0;

Duplicates ChEBI193083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.sdf

Formula	C₆H₁₀NO₅
MW	176.15
InChIKey	JHNXGAXXJGEJGB-XNZHPJJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.64
logP	-2.184
PSA	111.44
MR	39.7208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.44658
PM7_Total_Energy_ev	-2536.92897
PM7_Electronic_Energy_ev	-12484.86267
PM7_Dipole_Debye	6.88168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.524
PM7_LUMO_Energy_ev	3.267
PM7_COSMO_Area_square_ang	195.81
PM7_COSMO_Volue_cubic_ang	202.47
PM7_Electron_Affinity_ev	-3.267
PM7_Ionization_Energy_ev	5.524
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-1.1285
PM7_Electronigativity_ev	1.1285
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	0.14486545899215106
OPENEYE_Name	(3~{R})-3-[[(~{R})-carboxylato(hydroxy)methyl]ammonio]butanoate
SMILES	C(=O)(CC(C)[NH2+]C(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)C[C@H]([NH2+][C@@H](C(=O)O)O)C
InChI	1/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p-1/fC6H10NO5/h7H/q-1
InChI_3D	1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p+1/t3-,5-/m1/s1
AuxInfo	1/1/N:3,4,6,1,5,2,7,8,10,12,9,11/E:(8,9)(11,12)/F:m/E:m/rA:22cCCCCCCN+O-O-OOOHHHHHHHHHH/rB:;;s1;s2;s3s4;s5s6;s1;s2;d1;d2;s5;s3;s3;s3;s4;s4;s5;s6;s7;s7;s12;/rC:;-3.5981,-.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-2.7321,-.7321,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-4.4641,-.7321,0;1,0,0;-3.5981,.7679,0;-2.2321,.134,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.9821,-1.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,.567,0;
Duplicates	ChEBI193083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193083_s0.sdf