CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193548_t0 (106878)

Formula C₈H₁₁NO₄

MW 185.18

InChIKey FIHPLICEAUNEFV-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP -0.2119

PSA 72.47

MR 42.9427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.9556

PM7_Total_Energy_ev -2499.00522

PM7_Electronic_Energy_ev -13079.82185

PM7_Dipole_Debye 4.38453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.475

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 210.96

PM7_COSMO_Volue_cubic_ang 214.61

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 10.475

PM7_Energy_Gap_ev 10.624

PM7_Global_Hardness_ev 5.312

PM7_Global_Softness_ev 0.18825301204819278

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.328

PM7_Electrophilicity_ev 2.509089702560241

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

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

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

InChI 1/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)/t6-/m0/s1

AuxInfo 1/1/N:7,4,5,8,2,6,3,1,9,11,12,10,13/F:m/rA:24cCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s2s3;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;/rC:-1.308,.9518,0;.2227,-3.3914,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;-.5869,-3.9785,0;.119,-2.3968,0;-.8978,-.9946,0;-2.2592,1.2604,0;1.1359,-3.7989,0;.8249,-.8151,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.8804,-3.5737,0;-.2933,-4.3832,0;-.9916,-4.272,0;-.3783,-2.4486,0;.6163,-2.3449,0;-1.3026,-1.2882,0;

Duplicates ChEBI193548_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.sdf

Formula	C₈H₁₁NO₄
MW	185.18
InChIKey	FIHPLICEAUNEFV-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	-0.2119
PSA	72.47
MR	42.9427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.9556
PM7_Total_Energy_ev	-2499.00522
PM7_Electronic_Energy_ev	-13079.82185
PM7_Dipole_Debye	4.38453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.475
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	210.96
PM7_COSMO_Volue_cubic_ang	214.61
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	10.475
PM7_Energy_Gap_ev	10.624
PM7_Global_Hardness_ev	5.312
PM7_Global_Softness_ev	0.18825301204819278
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.328
PM7_Electrophilicity_ev	2.509089702560241
OPENEYE_Name	3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]butanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)C
Canonical_SMILES	O=C(N[C@H]1CCOC1=O)CC(=O)C
InChI	1/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)/t6-/m0/s1
AuxInfo	1/1/N:7,4,5,8,2,6,3,1,9,11,12,10,13/F:m/rA:24cCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s2s3;s3s6;d1;d2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;/rC:-1.308,.9518,0;.2227,-3.3914,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;-.5869,-3.9785,0;.119,-2.3968,0;-.8978,-.9946,0;-2.2592,1.2604,0;1.1359,-3.7989,0;.8249,-.8151,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-.8804,-3.5737,0;-.2933,-4.3832,0;-.9916,-4.272,0;-.3783,-2.4486,0;.6163,-2.3449,0;-1.3026,-1.2882,0;
Duplicates	ChEBI193548_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t0.sdf