CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195086 (108283)

Formula C₁₁H₈O₂S

MW 204.24

InChIKey BUCUTHKQTIKRHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.9673

PSA 54.54

MR 55.7195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.78519

PM7_Total_Energy_ev -2225.52538

PM7_Electronic_Energy_ev -11987.42533

PM7_Dipole_Debye 2.07057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 225.77

PM7_COSMO_Volue_cubic_ang 233.03

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.3343146043515253

OPENEYE_Name phenyl thiophene-2-carboxylate

SMILES c1ccc(cc1)OC(=O)c2cccs2

Canonical_SMILES O=C(c1cccs1)Oc1ccccc1

InChI 1/C11H8O2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H

InChI_3D 1S/C11H8O2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;d11;s9s11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:5.3384,3.1636,0;5.132,2.1851,0;4.5982,3.8359,0;;4.1755,1.8758,0;3.6417,3.5267,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;5.8142,3.3174,0;5.5036,1.8506,0;4.7035,4.3247,0;-.2944,-.4041,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;

Duplicates ChEBI195086

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.sdf

Formula	C₁₁H₈O₂S
MW	204.24
InChIKey	BUCUTHKQTIKRHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.9673
PSA	54.54
MR	55.7195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.78519
PM7_Total_Energy_ev	-2225.52538
PM7_Electronic_Energy_ev	-11987.42533
PM7_Dipole_Debye	2.07057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	225.77
PM7_COSMO_Volue_cubic_ang	233.03
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.3343146043515253
OPENEYE_Name	phenyl thiophene-2-carboxylate
SMILES	c1ccc(cc1)OC(=O)c2cccs2
Canonical_SMILES	O=C(c1cccs1)Oc1ccccc1
InChI	1/C11H8O2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H
InChI_3D	1S/C11H8O2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)/rA:22nCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;d11;s9s11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:5.3384,3.1636,0;5.132,2.1851,0;4.5982,3.8359,0;;4.1755,1.8758,0;3.6417,3.5267,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;5.8142,3.3174,0;5.5036,1.8506,0;4.7035,4.3247,0;-.2944,-.4041,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;
Duplicates	ChEBI195086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195086.sdf