CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193548_t1 (106879)

Formula C₈H₁₁NO₄

MW 185.18

InChIKey XCUPLNKZOCPUPT-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.2708

PSA 75.63

MR 43.8405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.39898

PM7_Total_Energy_ev -2498.95793

PM7_Electronic_Energy_ev -13028.06795

PM7_Dipole_Debye 2.00962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 210.87

PM7_COSMO_Volue_cubic_ang 211.76

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.98

PM7_Global_Hardness_ev 4.99

PM7_Global_Softness_ev 0.20040080160320642

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.2475

PM7_Electrophilicity_ev 2.4551603206412826

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

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

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

InChI 1/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h4,6,10H,2-3H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h4,6,10H,2-3H2,1H3,(H,9,11)/b5-4-/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;w2s3;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s11;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-3.2487,-3.5018,0;-1.526,-3.3223,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.2318,-4.904,0;-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;-3.4525,-3.9584,0;-3.0449,-3.0452,0;-3.7053,-3.298,0;-1.0694,-3.526,0;-.3635,-1.9443,0;-1.7752,-5.1077,0;

Duplicates ChEBI193548_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.sdf

Formula	C₈H₁₁NO₄
MW	185.18
InChIKey	XCUPLNKZOCPUPT-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.2708
PSA	75.63
MR	43.8405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.39898
PM7_Total_Energy_ev	-2498.95793
PM7_Electronic_Energy_ev	-13028.06795
PM7_Dipole_Debye	2.00962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	210.87
PM7_COSMO_Volue_cubic_ang	211.76
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.98
PM7_Global_Hardness_ev	4.99
PM7_Global_Softness_ev	0.20040080160320642
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.2475
PM7_Electrophilicity_ev	2.4551603206412826
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]but-2-enamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(C)O
Canonical_SMILES	C/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h4,6,10H,2-3H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h4,6,10H,2-3H2,1H3,(H,9,11)/b5-4-/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;w2s3;s3s6;d1;s2;d3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s11;/rC:-1.308,.9518,0;-2.3355,-3.9093,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-3.2487,-3.5018,0;-1.526,-3.3223,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.2318,-4.904,0;-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;-3.4525,-3.9584,0;-3.0449,-3.0452,0;-3.7053,-3.298,0;-1.0694,-3.526,0;-.3635,-1.9443,0;-1.7752,-5.1077,0;
Duplicates	ChEBI193548_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193548_t1.sdf