CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194849 (108034)

Formula C₈H₇NO₂S

MW 181.21

InChIKey TZHAUWSWUZWKLK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 1.938

PSA 70.47

MR 48.0363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.62293

PM7_Total_Energy_ev -2029.92025

PM7_Electronic_Energy_ev -10340.13422

PM7_Dipole_Debye 1.83935

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 192.14

PM7_COSMO_Volue_cubic_ang 198.44

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 2.731859439834025

OPENEYE_Name 4-methylthieno[3,2-b]pyrrole-5-carboxylic acid

SMILES c1csc2c1n(c(c2)C(=O)O)C

Canonical_SMILES OC(=O)c1cc2c(n1C)ccs2

InChI 1/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,3,2,4,6,5,7,9,10,11,12/E:(10,11)/F:8,1,3,2,4,6,5,7,9,11,10,12/rA:19nCCCCCCCCNOOSHHHHHHH/rB:;d1;s1;s2d4;d2;s6;;s4s6s8;d7;s7;s3s5;s1;s2;s3;s8;s8;s8;s11;/rC:2.4863,-.821,0;.5915,.8064,0;3.0782,-.0149,0;1.5367,-.5071,0;1.5413,.493,0;;-1,.0045,0;.2709,-1.7614,0;.5842,-.8118,0;-1.4961,.8728,0;-1.5039,-.8592,0;2.4944,.797,0;2.6384,-1.2973,0;.4392,1.2826,0;3.5782,-.0174,0;.7457,-1.9181,0;.1142,-2.2363,0;-.204,-1.6048,0;-2.0039,-.8569,0;

Duplicates ChEBI194849

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.sdf

Formula	C₈H₇NO₂S
MW	181.21
InChIKey	TZHAUWSWUZWKLK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	1.938
PSA	70.47
MR	48.0363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.62293
PM7_Total_Energy_ev	-2029.92025
PM7_Electronic_Energy_ev	-10340.13422
PM7_Dipole_Debye	1.83935
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	192.14
PM7_COSMO_Volue_cubic_ang	198.44
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	2.731859439834025
OPENEYE_Name	4-methylthieno[3,2-b]pyrrole-5-carboxylic acid
SMILES	c1csc2c1n(c(c2)C(=O)O)C
Canonical_SMILES	OC(=O)c1cc2c(n1C)ccs2
InChI	1/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,3,2,4,6,5,7,9,10,11,12/E:(10,11)/F:8,1,3,2,4,6,5,7,9,11,10,12/rA:19nCCCCCCCCNOOSHHHHHHH/rB:;d1;s1;s2d4;d2;s6;;s4s6s8;d7;s7;s3s5;s1;s2;s3;s8;s8;s8;s11;/rC:2.4863,-.821,0;.5915,.8064,0;3.0782,-.0149,0;1.5367,-.5071,0;1.5413,.493,0;;-1,.0045,0;.2709,-1.7614,0;.5842,-.8118,0;-1.4961,.8728,0;-1.5039,-.8592,0;2.4944,.797,0;2.6384,-1.2973,0;.4392,1.2826,0;3.5782,-.0174,0;.7457,-1.9181,0;.1142,-2.2363,0;-.204,-1.6048,0;-2.0039,-.8569,0;
Duplicates	ChEBI194849
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194849.sdf