CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44618_p0_t0 (13407)

Formula C₈H₁₄N₂O₃

MW 186.21

InChIKey IZFXLIWWJCODDL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP -0.5696

PSA 92.42

MR 49.4419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.32393

PM7_Total_Energy_ev -2430.28197

PM7_Electronic_Energy_ev -13804.73626

PM7_Dipole_Debye 6.20347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 212.26

PM7_COSMO_Volue_cubic_ang 225.48

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 10.24

PM7_Global_Hardness_ev 5.12

PM7_Global_Softness_ev 0.1953125

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.28

PM7_Electrophilicity_ev 2.3104

OPENEYE_Name (3~{S})-3-[(2~{S})-2-amino-4-hydroxy-3-oxo-butyl]pyrrolidin-2-one

SMILES C1(=O)C(CCN1)CC(C(=O)CO)N

Canonical_SMILES N[C@H](C(=O)CO)C[C@@H]1CCNC1=O

InChI 1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/f/h10H

InChI_3D 1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,7,6,5,8,2,1,10,9,13,12,11/F:m/rA:27cCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;/rC:-1.308,.9518,0;-.6128,-3.7298,0;;.3118,.9518,0;-1.0015,0,0;.3004,-4.1373,0;-.8201,-1.7406,0;-.7164,-2.7352,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;-1.4223,-4.3169,0;1.2136,-4.5449,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0966,-4.5939,0;.5042,-3.6807,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;-.5015,2.0426,0;-1.9148,-3.2954,0;-2.0046,-2.4341,0;1.2654,-5.0422,0;

Duplicates ChEBI44618_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.sdf

Formula	C₈H₁₄N₂O₃
MW	186.21
InChIKey	IZFXLIWWJCODDL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	-0.5696
PSA	92.42
MR	49.4419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.32393
PM7_Total_Energy_ev	-2430.28197
PM7_Electronic_Energy_ev	-13804.73626
PM7_Dipole_Debye	6.20347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	212.26
PM7_COSMO_Volue_cubic_ang	225.48
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	10.24
PM7_Global_Hardness_ev	5.12
PM7_Global_Softness_ev	0.1953125
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.28
PM7_Electrophilicity_ev	2.3104
OPENEYE_Name	(3~{S})-3-[(2~{S})-2-amino-4-hydroxy-3-oxo-butyl]pyrrolidin-2-one
SMILES	C1(=O)C(CCN1)CC(C(=O)CO)N
Canonical_SMILES	N[C@H](C(=O)CO)C[C@@H]1CCNC1=O
InChI	1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/f/h10H
InChI_3D	1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,7,6,5,8,2,1,10,9,13,12,11/F:m/rA:27cCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;/rC:-1.308,.9518,0;-.6128,-3.7298,0;;.3118,.9518,0;-1.0015,0,0;.3004,-4.1373,0;-.8201,-1.7406,0;-.7164,-2.7352,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.2592,1.2604,0;-1.4223,-4.3169,0;1.2136,-4.5449,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0966,-4.5939,0;.5042,-3.6807,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;-.5015,2.0426,0;-1.9148,-3.2954,0;-2.0046,-2.4341,0;1.2654,-5.0422,0;
Duplicates	ChEBI44618_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p0_t0.sdf