CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194648 (107822)

Formula C₇H₃ClO₂S₂

MW 218.67

InChIKey GCQFYYGUNYJMNY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.3144

PSA 93.78

MR 51.6713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.77954

PM7_Total_Energy_ev -2110.69105

PM7_Electronic_Energy_ev -10014.50009

PM7_Dipole_Debye 3.05557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 198.63

PM7_COSMO_Volue_cubic_ang 208.34

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 3.6779749616938293

OPENEYE_Name 4-chlorothieno[2,3-b]thiophene-5-carboxylic acid

SMILES c1csc2c1c(c(s2)C(=O)O)Cl

Canonical_SMILES OC(=O)c1sc2c(c1Cl)ccs2

InChI 1/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10)/f/h9H

InChI_3D 1S/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,7,6,12,8,9,10,11/E:(9,10)/F:1,2,3,4,5,7,6,12,9,8,10,11/rA:15nCCCCCCCOOSSClHHH/rB:d1;s1;s3;d4;d3;s5;d7;s7;s2s6;s5s6;s4;s1;s2;s9;/rC:;.5953,.8107,0;-.9547,.3157,0;-1.9073,.0111,0;-2.4915,.8228,0;-.9502,1.3158,0;-3.4915,.8274,0;-3.9875,1.6956,0;-3.9954,-.0364,0;.0083,1.6271,0;-1.8999,1.6292,0;-2.2207,-.9385,0;.1521,-.4763,0;1.0953,.8082,0;-4.4954,-.0341,0;

Duplicates ChEBI194648

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.sdf

Formula	C₇H₃ClO₂S₂
MW	218.67
InChIKey	GCQFYYGUNYJMNY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.3144
PSA	93.78
MR	51.6713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.77954
PM7_Total_Energy_ev	-2110.69105
PM7_Electronic_Energy_ev	-10014.50009
PM7_Dipole_Debye	3.05557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	198.63
PM7_COSMO_Volue_cubic_ang	208.34
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	3.6779749616938293
OPENEYE_Name	4-chlorothieno[2,3-b]thiophene-5-carboxylic acid
SMILES	c1csc2c1c(c(s2)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1sc2c(c1Cl)ccs2
InChI	1/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10)/f/h9H
InChI_3D	1S/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,7,6,12,8,9,10,11/E:(9,10)/F:1,2,3,4,5,7,6,12,9,8,10,11/rA:15nCCCCCCCOOSSClHHH/rB:d1;s1;s3;d4;d3;s5;d7;s7;s2s6;s5s6;s4;s1;s2;s9;/rC:;.5953,.8107,0;-.9547,.3157,0;-1.9073,.0111,0;-2.4915,.8228,0;-.9502,1.3158,0;-3.4915,.8274,0;-3.9875,1.6956,0;-3.9954,-.0364,0;.0083,1.6271,0;-1.8999,1.6292,0;-2.2207,-.9385,0;.1521,-.4763,0;1.0953,.8082,0;-4.4954,-.0341,0;
Duplicates	ChEBI194648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194648.sdf