CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195063 (108258)

Formula C₁₄H₁₂O₃S₂

MW 292.37

InChIKey OETDHANBYUZCFB-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.3502

PSA 107.91

MR 77.3003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.00541

PM7_Total_Energy_ev -3120.70693

PM7_Electronic_Energy_ev -18748.79187

PM7_Dipole_Debye 4.76878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 307.22

PM7_COSMO_Volue_cubic_ang 330.68

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 3.2742502730748226

OPENEYE_Name 2-[5-(2-phenylsulfanylacetyl)-2-thienyl]acetic acid

SMILES c1ccc(cc1)SCC(=O)c2ccc(s2)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(s1)C(=O)CSc1ccccc1

InChI 1/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,7,6,13,14,8,10,11,9,12,15,16,17,19,18/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,7,6,13,14,8,10,11,9,12,15,17,16,19,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s9;;s10s12;s11;d11;d12;s12;s9s10;s8s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s17;/rC:-5.6069,.8506,0;-4.8659,1.5222,0;-5.4014,-.1281,0;-3.9098,1.212,0;-4.4453,-.4383,0;;1.0015,0,0;-3.6946,.2302,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;3.9585,.897,0;3.4256,2.545,0;.5008,1.5426,0;-2.7434,-.0784,0;-6.0825,1.005,0;-4.9708,2.0111,0;-5.7733,-.4622,0;-3.5393,1.5478,0;-4.3425,-.9276,0;-.2944,-.4041,0;1.2949,-.4049,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6658,.2196,0;-2.3353,.9624,0;3.9013,2.6989,0;

Duplicates ChEBI195063

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.sdf

Formula	C₁₄H₁₂O₃S₂
MW	292.37
InChIKey	OETDHANBYUZCFB-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.3502
PSA	107.91
MR	77.3003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.00541
PM7_Total_Energy_ev	-3120.70693
PM7_Electronic_Energy_ev	-18748.79187
PM7_Dipole_Debye	4.76878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	307.22
PM7_COSMO_Volue_cubic_ang	330.68
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	3.2742502730748226
OPENEYE_Name	2-[5-(2-phenylsulfanylacetyl)-2-thienyl]acetic acid
SMILES	c1ccc(cc1)SCC(=O)c2ccc(s2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(s1)C(=O)CSc1ccccc1
InChI	1/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,7,6,13,14,8,10,11,9,12,15,16,17,19,18/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,7,6,13,14,8,10,11,9,12,15,17,16,19,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s9;;s10s12;s11;d11;d12;s12;s9s10;s8s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s17;/rC:-5.6069,.8506,0;-4.8659,1.5222,0;-5.4014,-.1281,0;-3.9098,1.212,0;-4.4453,-.4383,0;;1.0015,0,0;-3.6946,.2302,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;3.9585,.897,0;3.4256,2.545,0;.5008,1.5426,0;-2.7434,-.0784,0;-6.0825,1.005,0;-4.9708,2.0111,0;-5.7733,-.4622,0;-3.5393,1.5478,0;-4.3425,-.9276,0;-.2944,-.4041,0;1.2949,-.4049,0;2.1109,1.7352,0;2.4186,.7837,0;-1.6658,.2196,0;-2.3353,.9624,0;3.9013,2.6989,0;
Duplicates	ChEBI195063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195063.sdf