CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194924 (108111)

Formula C₇H₉NO₂S

MW 171.21

InChIKey YICRPERKKBDRSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.0065

PSA 80.56

MR 44.9689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.43086

PM7_Total_Energy_ev -1935.05442

PM7_Electronic_Energy_ev -9696.19751

PM7_Dipole_Debye 5.02356

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 193.16

PM7_COSMO_Volue_cubic_ang 195.18

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 2.5095971612817443

OPENEYE_Name methyl 3-amino-4-methyl-thiophene-2-carboxylate

SMILES c1c(c(c(s1)C(=O)OC)N)C

Canonical_SMILES COC(=O)c1scc(c1N)C

InChI 1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3

InChI_3D 1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9,10,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:d1;s2;d3;s4;s2;;s3;d5;s5s7;s1s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;3.4256,2.545,0;1.5883,-.8097,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates ChEBI194924

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	YICRPERKKBDRSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.0065
PSA	80.56
MR	44.9689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.43086
PM7_Total_Energy_ev	-1935.05442
PM7_Electronic_Energy_ev	-9696.19751
PM7_Dipole_Debye	5.02356
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	193.16
PM7_COSMO_Volue_cubic_ang	195.18
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	2.5095971612817443
OPENEYE_Name	methyl 3-amino-4-methyl-thiophene-2-carboxylate
SMILES	c1c(c(c(s1)C(=O)OC)N)C
Canonical_SMILES	COC(=O)c1scc(c1N)C
InChI	1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
InChI_3D	1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9,10,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:d1;s2;d3;s4;s2;;s3;d5;s5s7;s1s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;3.4256,2.545,0;1.5883,-.8097,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	ChEBI194924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194924.sdf