CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31606_m3_s0 (9600)

Formula C₆H₁₀NO₃

MW 144.15

InChIKey GWZHLZDXVZJORH-BMGGKSOTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -0.0889

PSA 69.89

MR 37.5746

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.22062

PM7_Total_Energy_ev -1946.00916

PM7_Electronic_Energy_ev -9258.27835

PM7_Dipole_Debye 6.24996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.911

PM7_LUMO_Energy_ev 4.464

PM7_COSMO_Area_square_ang 177.75

PM7_COSMO_Volue_cubic_ang 176.47

PM7_Electron_Affinity_ev -4.464

PM7_Ionization_Energy_ev 4.911

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -0.2235

PM7_Electronigativity_ev 0.2235

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 0.00532824

OPENEYE_Name (2~{R},3~{R})-2-[(~{E})-ethylideneamino]-3-hydroxy-butanoate

SMILES C(=NC(C(=O)[O-])C(C)O)C

Canonical_SMILES C/C=N/[C@@H](C(=O)O)[C@H](O)C

InChI 1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/p-1/fC6H10NO3/q-1

InChI_3D 1S/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/b7-3+/t4-,5-/m1/s1

AuxInfo 1/1/N:3,4,1,6,5,2,7,10,8,9/E:(9,10)/F:m/E:m/rA:20cCCCCCCNO-OOHHHHHHHHHH/rB:;s1;;s2;s4s5;w1s5;s2;d2;s6;s1;s3;s3;s3;s4;s4;s4;s5;s6;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;-.866,3.2321,0;-1.7321,1.7321,0;1.366,2.0981,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;1.9821,1.1651,0;2.1651,.4821,0;.25,2.1651,0;.616,.799,0;1.866,2.0981,0;

Duplicates ChEBI31606_m3_s0;ChEBI31606_m5_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.sdf

Formula	C₆H₁₀NO₃
MW	144.15
InChIKey	GWZHLZDXVZJORH-BMGGKSOTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-0.0889
PSA	69.89
MR	37.5746
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.22062
PM7_Total_Energy_ev	-1946.00916
PM7_Electronic_Energy_ev	-9258.27835
PM7_Dipole_Debye	6.24996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.911
PM7_LUMO_Energy_ev	4.464
PM7_COSMO_Area_square_ang	177.75
PM7_COSMO_Volue_cubic_ang	176.47
PM7_Electron_Affinity_ev	-4.464
PM7_Ionization_Energy_ev	4.911
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-0.2235
PM7_Electronigativity_ev	0.2235
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	0.00532824
OPENEYE_Name	(2~{R},3~{R})-2-[(~{E})-ethylideneamino]-3-hydroxy-butanoate
SMILES	C(=NC(C(=O)[O-])C(C)O)C
Canonical_SMILES	C/C=N/[C@@H](C(=O)O)[C@H](O)C
InChI	1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/p-1/fC6H10NO3/q-1
InChI_3D	1S/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/b7-3+/t4-,5-/m1/s1
AuxInfo	1/1/N:3,4,1,6,5,2,7,10,8,9/E:(9,10)/F:m/E:m/rA:20cCCCCCCNO-OOHHHHHHHHHH/rB:;s1;;s2;s4s5;w1s5;s2;d2;s6;s1;s3;s3;s3;s4;s4;s4;s5;s6;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;1.7321,.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;-.866,3.2321,0;-1.7321,1.7321,0;1.366,2.0981,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.4821,.299,0;1.9821,1.1651,0;2.1651,.4821,0;.25,2.1651,0;.616,.799,0;1.866,2.0981,0;
Duplicates	ChEBI31606_m3_s0;ChEBI31606_m5_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31606_m3_s0.sdf