CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195115 (108308)

Formula C₇H₄O₂S₂

MW 184.23

InChIKey GVZXSZWCZGKLRS-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

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 1.81

logP 2.661

PSA 93.78

MR 46.6613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.05881

PM7_Total_Energy_ev -1857.56673

PM7_Electronic_Energy_ev -8459.96429

PM7_Dipole_Debye 2.78736

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 185.52

PM7_COSMO_Volue_cubic_ang 188.02

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 3.6090631475777095

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

SMILES c1csc2c1sc(c2)C(=O)O

Canonical_SMILES OC(=O)c1sc2c(c1)scc2

InChI 1/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)/f/h8H

InChI_3D 1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,10,11/E:(8,9)/F:1,3,2,4,5,6,7,9,8,10,11/rA:15nCCCCCCCOOSSHHHH/rB:;d1;s1;s2d4;d2;s6;d7;s7;s3s5;s4s6;s1;s2;s3;s9;/rC:;-1.9001,1.6292,0;.5952,.8107,0;-.9549,.3157,0;-.9503,1.3158,0;-2.4916,.8228,0;-3.4916,.8273,0;-3.9877,1.6956,0;-3.9955,-.0365,0;.0082,1.6271,0;-1.9074,.0111,0;.1521,-.4763,0;-2.0524,2.1054,0;1.0952,.8082,0;-4.4955,-.0342,0;

Duplicates ChEBI195115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.sdf

Formula	C₇H₄O₂S₂
MW	184.23
InChIKey	GVZXSZWCZGKLRS-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
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	1.81
logP	2.661
PSA	93.78
MR	46.6613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.05881
PM7_Total_Energy_ev	-1857.56673
PM7_Electronic_Energy_ev	-8459.96429
PM7_Dipole_Debye	2.78736
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	185.52
PM7_COSMO_Volue_cubic_ang	188.02
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	3.6090631475777095
OPENEYE_Name	thieno[3,2-b]thiophene-5-carboxylic acid
SMILES	c1csc2c1sc(c2)C(=O)O
Canonical_SMILES	OC(=O)c1sc2c(c1)scc2
InChI	1/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)/f/h8H
InChI_3D	1S/C7H4O2S2/c8-7(9)6-3-5-4(11-6)1-2-10-5/h1-3H,(H,8,9)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,10,11/E:(8,9)/F:1,3,2,4,5,6,7,9,8,10,11/rA:15nCCCCCCCOOSSHHHH/rB:;d1;s1;s2d4;d2;s6;d7;s7;s3s5;s4s6;s1;s2;s3;s9;/rC:;-1.9001,1.6292,0;.5952,.8107,0;-.9549,.3157,0;-.9503,1.3158,0;-2.4916,.8228,0;-3.4916,.8273,0;-3.9877,1.6956,0;-3.9955,-.0365,0;.0082,1.6271,0;-1.9074,.0111,0;.1521,-.4763,0;-2.0524,2.1054,0;1.0952,.8082,0;-4.4955,-.0342,0;
Duplicates	ChEBI195115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195115.sdf