CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184044_s0_p0 (98780)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey TVHCXXXXQNWQLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.4322

PSA 72.55

MR 31.3032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.00291

PM7_Total_Energy_ev -1834.95963

PM7_Electronic_Energy_ev -8579.88768

PM7_Dipole_Debye 4.14376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev 0.636

PM7_COSMO_Area_square_ang 167.3

PM7_COSMO_Volue_cubic_ang 167.05

PM7_Electron_Affinity_ev -0.636

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 2.0543776274860965

OPENEYE_Name methyl (2~{R},3~{R})-2-amino-3-hydroxy-butanoate

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

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

InChI 1/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3

InChI_3D 1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/t3-,4-/m1/s1

AuxInfo 1/0/N:2,3,5,4,1,6,8,7,9/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s5;s1s3;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;/rC:;1.2321,-1.866,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;

Duplicates ChEBI184044_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	TVHCXXXXQNWQLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.4322
PSA	72.55
MR	31.3032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.00291
PM7_Total_Energy_ev	-1834.95963
PM7_Electronic_Energy_ev	-8579.88768
PM7_Dipole_Debye	4.14376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	0.636
PM7_COSMO_Area_square_ang	167.3
PM7_COSMO_Volue_cubic_ang	167.05
PM7_Electron_Affinity_ev	-0.636
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	2.0543776274860965
OPENEYE_Name	methyl (2~{R},3~{R})-2-amino-3-hydroxy-butanoate
SMILES	C(=O)(C(C(C)O)N)OC
Canonical_SMILES	COC(=O)[C@@H]([C@H](O)C)N
InChI	1/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3
InChI_3D	1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/t3-,4-/m1/s1
AuxInfo	1/0/N:2,3,5,4,1,6,8,7,9/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s5;s1s3;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;/rC:;1.2321,-1.866,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;.116,-2.6651,0;
Duplicates	ChEBI184044_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p0.sdf