CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194969 (108160)

Formula C₈H₉NO₄

MW 183.16

InChIKey MPRFBNLQEYNYQK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.5733

PSA 68.54

MR 42.6032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.42965

PM7_Total_Energy_ev -2470.6218

PM7_Electronic_Energy_ev -12605.71245

PM7_Dipole_Debye 5.07363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 210.39

PM7_COSMO_Volue_cubic_ang 209.1

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 2.9016123997398657

OPENEYE_Name methyl 2-(furan-2-carbonylamino)acetate

SMILES c1cc(oc1)C(=O)NCC(=O)OC

Canonical_SMILES COC(=O)CNC(=O)c1ccco1

InChI 1/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)

AuxInfo 1/1/N:7,1,2,3,8,4,6,5,9,11,10,13,12/F:m/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:s1;d1;d2;s4;;;s6;s5s8;d5;d6;s3s4;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;4.91,1.2047,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;4.5863,3.8306,0;.5008,1.5426,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3989,1.1,0;4.421,1.3093,0;4.8053,.7158,0;3.5794,2.0693,0;3.2717,3.0208,0;2.103,2.5724,0;

Duplicates ChEBI194969

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	MPRFBNLQEYNYQK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.5733
PSA	68.54
MR	42.6032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.42965
PM7_Total_Energy_ev	-2470.6218
PM7_Electronic_Energy_ev	-12605.71245
PM7_Dipole_Debye	5.07363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	210.39
PM7_COSMO_Volue_cubic_ang	209.1
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	2.9016123997398657
OPENEYE_Name	methyl 2-(furan-2-carbonylamino)acetate
SMILES	c1cc(oc1)C(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)c1ccco1
InChI	1/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
AuxInfo	1/1/N:7,1,2,3,8,4,6,5,9,11,10,13,12/F:m/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:s1;d1;d2;s4;;;s6;s5s8;d5;d6;s3s4;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;4.91,1.2047,0;3.4256,2.545,0;2.4741,2.2373,0;3.007,.5893,0;4.5863,3.8306,0;.5008,1.5426,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3989,1.1,0;4.421,1.3093,0;4.8053,.7158,0;3.5794,2.0693,0;3.2717,3.0208,0;2.103,2.5724,0;
Duplicates	ChEBI194969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194969.sdf