CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29637_s0 (8742)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey FIXDIFPJOFIIEC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.4201

PSA 75.63

MR 43.9045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.39897

PM7_Total_Energy_ev -2526.26324

PM7_Electronic_Energy_ev -13817.29454

PM7_Dipole_Debye 2.32195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 214.53

PM7_COSMO_Volue_cubic_ang 220.25

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 2.1003275755852524

OPENEYE_Name (3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]butanamide

SMILES C1(=O)C(CCO1)NC(=O)CC(C)O

Canonical_SMILES C[C@@H](CC(=O)N[C@H]1CCOC1=O)O

InChI 1/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1

AuxInfo 1/1/N:6,3,4,7,8,5,2,1,9,13,11,10,12/F:m/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6s7;s2s5;d1;d2;s1s4;s8;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.3187,-5.3115,0;-1.526,-3.3223,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-.4277,-4.2132,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-1.2668,-5.8088,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-1.9196,-4.3687,0;-.3635,-1.9443,0;-.1342,-4.618,0;

Duplicates ChEBI29637_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	FIXDIFPJOFIIEC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.4201
PSA	75.63
MR	43.9045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.39897
PM7_Total_Energy_ev	-2526.26324
PM7_Electronic_Energy_ev	-13817.29454
PM7_Dipole_Debye	2.32195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	214.53
PM7_COSMO_Volue_cubic_ang	220.25
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	2.1003275755852524
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]butanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(C)O
Canonical_SMILES	C[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1
AuxInfo	1/1/N:6,3,4,7,8,5,2,1,9,13,11,10,12/F:m/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6s7;s2s5;d1;d2;s1s4;s8;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-1.3187,-5.3115,0;-1.526,-3.3223,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-.4277,-4.2132,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-1.2668,-5.8088,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-1.9196,-4.3687,0;-.3635,-1.9443,0;-.1342,-4.618,0;
Duplicates	ChEBI29637_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29637_s0.sdf