CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29643 (8748)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey VFFNZZXXTGXBOG-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.6091

PSA 55.4

MR 42.7427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.91441

PM7_Total_Energy_ev -2230.90284

PM7_Electronic_Energy_ev -11784.8009

PM7_Dipole_Debye 1.93001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 208.87

PM7_COSMO_Volue_cubic_ang 207.78

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 2.262181363293051

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

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

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

InChI 1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1

AuxInfo 1/1/N:6,8,7,3,4,5,2,1,9,11,10,12/F:m/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6s7;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;/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;.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;-.925,-4.265,0;-1.9196,-4.3687,0;-.3635,-1.9443,0;

Duplicates ChEBI29643;ChEBI177513;ChEBI179573_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	VFFNZZXXTGXBOG-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.6091
PSA	55.4
MR	42.7427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.91441
PM7_Total_Energy_ev	-2230.90284
PM7_Electronic_Energy_ev	-11784.8009
PM7_Dipole_Debye	1.93001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	208.87
PM7_COSMO_Volue_cubic_ang	207.78
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	2.262181363293051
OPENEYE_Name	~{N}-[(3~{R})-2-oxotetrahydrofuran-3-yl]butanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCC
Canonical_SMILES	CCCC(=O)N[C@@H]1CCOC1=O
InChI	1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:6,8,7,3,4,5,2,1,9,11,10,12/F:m/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6s7;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;/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;.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;-.925,-4.265,0;-1.9196,-4.3687,0;-.3635,-1.9443,0;
Duplicates	ChEBI29643;ChEBI177513;ChEBI179573_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29643.sdf