CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28598 (8298)

Formula C₄H₉NO₃

MW 119.12

InChIKey LTMJJNPVAMLQGV-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -1.0863

PSA 83.55

MR 26.573

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.01851

PM7_Total_Energy_ev -1685.67944

PM7_Electronic_Energy_ev -7250.48298

PM7_Dipole_Debye 3.26763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev 0.58

PM7_COSMO_Area_square_ang 146.9

PM7_COSMO_Volue_cubic_ang 143.29

PM7_Electron_Affinity_ev -0.58

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 11.276

PM7_Global_Hardness_ev 5.638

PM7_Global_Softness_ev 0.17736786094359702

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.4095

PM7_Electrophilicity_ev 2.268833274210713

OPENEYE_Name (2~{R},3~{R})-2,3-dihydroxybutanamide

SMILES C(=O)(C(C(C)O)O)N

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

InChI 1/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/f/h5H2

InChI_3D 1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,7,6/F:m/rA:17cCCCCNOOOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s3;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI28598;ChEBI182529_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	LTMJJNPVAMLQGV-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-1.0863
PSA	83.55
MR	26.573
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.01851
PM7_Total_Energy_ev	-1685.67944
PM7_Electronic_Energy_ev	-7250.48298
PM7_Dipole_Debye	3.26763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	0.58
PM7_COSMO_Area_square_ang	146.9
PM7_COSMO_Volue_cubic_ang	143.29
PM7_Electron_Affinity_ev	-0.58
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	11.276
PM7_Global_Hardness_ev	5.638
PM7_Global_Softness_ev	0.17736786094359702
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.4095
PM7_Electrophilicity_ev	2.268833274210713
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxybutanamide
SMILES	C(=O)(C(C(C)O)O)N
Canonical_SMILES	C[C@H]([C@H](C(=O)N)O)O
InChI	1/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/f/h5H2
InChI_3D	1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,7,6/F:m/rA:17cCCCCNOOOHHHHHHHHH/rB:;s1;s2s3;s1;d1;s3;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI28598;ChEBI182529_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28598.sdf