CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183391 (98207)

Formula C₉H₁₁NO₄S

MW 229.25

InChIKey YDCNSINAIASMSA-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1926

PSA 92.87

MR 55.8032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.84422

PM7_Total_Energy_ev -2797.56284

PM7_Electronic_Energy_ev -15488.38312

PM7_Dipole_Debye 3.49038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 247

PM7_COSMO_Volue_cubic_ang 253.24

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.9718203144190616

OPENEYE_Name methyl 2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate

SMILES c1csc(c1C(=O)OC)NC(=O)COC

Canonical_SMILES COCC(=O)Nc1sccc1C(=O)OC

InChI 1/C9H11NO4S/c1-13-5-7(11)10-8-6(3-4-15-8)9(12)14-2/h3-4H,5H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H11NO4S/c1-13-5-7(11)10-8-6(3-4-15-8)9(12)14-2/h3-4H,5H2,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,7,1,2,9,3,6,4,5,10,12,11,14,13,15/F:m/rA:26nCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;s6;s4s6;d5;d6;s5s7;s8s9;s2s4;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.4741,2.2373,0;1.7673,-2.5325,0;5.3285,3.1604,0;3.4256,2.545,0;2.2648,1.2595,0;2.583,-.7064,0;1.7319,2.9075,0;1.1805,-1.7228,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;5.4824,2.6846,0;5.1747,3.6361,0;5.8043,3.3142,0;3.5794,2.0693,0;3.2717,3.0208,0;2.6359,.9244,0;

Duplicates ChEBI183391

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.sdf

Formula	C₉H₁₁NO₄S
MW	229.25
InChIKey	YDCNSINAIASMSA-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1926
PSA	92.87
MR	55.8032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.84422
PM7_Total_Energy_ev	-2797.56284
PM7_Electronic_Energy_ev	-15488.38312
PM7_Dipole_Debye	3.49038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	247
PM7_COSMO_Volue_cubic_ang	253.24
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.9718203144190616
OPENEYE_Name	methyl 2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
SMILES	c1csc(c1C(=O)OC)NC(=O)COC
Canonical_SMILES	COCC(=O)Nc1sccc1C(=O)OC
InChI	1/C9H11NO4S/c1-13-5-7(11)10-8-6(3-4-15-8)9(12)14-2/h3-4H,5H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H11NO4S/c1-13-5-7(11)10-8-6(3-4-15-8)9(12)14-2/h3-4H,5H2,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,7,1,2,9,3,6,4,5,10,12,11,14,13,15/F:m/rA:26nCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;s6;s4s6;d5;d6;s5s7;s8s9;s2s4;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;2.4741,2.2373,0;1.7673,-2.5325,0;5.3285,3.1604,0;3.4256,2.545,0;2.2648,1.2595,0;2.583,-.7064,0;1.7319,2.9075,0;1.1805,-1.7228,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;5.4824,2.6846,0;5.1747,3.6361,0;5.8043,3.3142,0;3.5794,2.0693,0;3.2717,3.0208,0;2.6359,.9244,0;
Duplicates	ChEBI183391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183391.sdf