CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194920 (108107)

Formula C₁₀H₉NO₂S

MW 207.25

InChIKey SIMBULBEQVHFPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

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 1.85

logP 2.8513

PSA 80.56

MR 57.5089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.57854

PM7_Total_Energy_ev -2303.13748

PM7_Electronic_Energy_ev -12459.12884

PM7_Dipole_Debye 4.679

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 225.51

PM7_COSMO_Volue_cubic_ang 230.61

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 3.0913436828534593

OPENEYE_Name methyl 5-aminobenzothiophene-2-carboxylate

SMILES c1cc2c(cc1N)cc(s2)C(=O)OC

Canonical_SMILES COC(=O)c1cc2c(s1)ccc(c2)N

InChI 1/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3

InChI_3D 1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;s8;;s6;d9;s9s10;s7s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7857,1.3685,0;-.8653,-.5013,0;4.7859,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates ChEBI194920

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.sdf

Formula	C₁₀H₉NO₂S
MW	207.25
InChIKey	SIMBULBEQVHFPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
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	1.85
logP	2.8513
PSA	80.56
MR	57.5089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.57854
PM7_Total_Energy_ev	-2303.13748
PM7_Electronic_Energy_ev	-12459.12884
PM7_Dipole_Debye	4.679
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	225.51
PM7_COSMO_Volue_cubic_ang	230.61
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	3.0913436828534593
OPENEYE_Name	methyl 5-aminobenzothiophene-2-carboxylate
SMILES	c1cc2c(cc1N)cc(s2)C(=O)OC
Canonical_SMILES	COC(=O)c1cc2c(s1)ccc(c2)N
InChI	1/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3
InChI_3D	1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,11,12,13,14/rA:23nCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;s8;;s6;d9;s9s10;s7s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7857,1.3685,0;-.8653,-.5013,0;4.7859,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	ChEBI194920
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194920.sdf