CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23297 (7413)

Formula C₁₂H₇O₄S

MW 247.24

InChIKey CSURGFUIIZATMZ-QSBVCAORNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.2738

PSA 102.84

MR 65.5248

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.87032

PM7_Total_Energy_ev -2927.19642

PM7_Electronic_Energy_ev -16420.23519

PM7_Dipole_Debye 19.30601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.136

PM7_LUMO_Energy_ev 1.442

PM7_COSMO_Area_square_ang 247.29

PM7_COSMO_Volue_cubic_ang 262.45

PM7_Electron_Affinity_ev -1.442

PM7_Ionization_Energy_ev 5.136

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -1.847

PM7_Electronigativity_ev 1.847

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 0.518608847674065

OPENEYE_Name (~{Z})-4-(3-hydroxybenzothiophen-2-yl)-2-oxo-but-3-enoate

SMILES c1ccc2c(c1)c(c(s2)C=CC(=O)C(=O)[O-])O

Canonical_SMILES OC(=O)C(=O)/C=Cc1sc2c(c1O)cccc2

InChI 1/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/fC12H7O4S/q-1

InChI_3D 1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-

AuxInfo 1/1/N:1,2,3,4,10,9,5,11,7,8,6,12,14,16,13,15,17/E:(15,16)/F:m/E:m/rA:24nCCCCCCCCCCCCO-OOOSHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;w9;s10;s11;s12;d11;d12;s6;s7s8;s1;s2;s3;s4;s9;s10;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;5.7857,1.3685,0;6.2857,2.2345,0;7.2857,2.2346,0;6.2858,.5025,0;5.7856,3.1005,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;4.5357,1.8014,0;3.4918,-1.3676,0;

Duplicates ChEBI23297;ChEBI27056;ChEBI35904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.sdf

Formula	C₁₂H₇O₄S
MW	247.24
InChIKey	CSURGFUIIZATMZ-QSBVCAORNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.2738
PSA	102.84
MR	65.5248
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.87032
PM7_Total_Energy_ev	-2927.19642
PM7_Electronic_Energy_ev	-16420.23519
PM7_Dipole_Debye	19.30601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.136
PM7_LUMO_Energy_ev	1.442
PM7_COSMO_Area_square_ang	247.29
PM7_COSMO_Volue_cubic_ang	262.45
PM7_Electron_Affinity_ev	-1.442
PM7_Ionization_Energy_ev	5.136
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-1.847
PM7_Electronigativity_ev	1.847
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	0.518608847674065
OPENEYE_Name	(~{Z})-4-(3-hydroxybenzothiophen-2-yl)-2-oxo-but-3-enoate
SMILES	c1ccc2c(c1)c(c(s2)C=CC(=O)C(=O)[O-])O
Canonical_SMILES	OC(=O)C(=O)/C=Cc1sc2c(c1O)cccc2
InChI	1/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/fC12H7O4S/q-1
InChI_3D	1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-
AuxInfo	1/1/N:1,2,3,4,10,9,5,11,7,8,6,12,14,16,13,15,17/E:(15,16)/F:m/E:m/rA:24nCCCCCCCCCCCCO-OOOSHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;w9;s10;s11;s12;d11;d12;s6;s7s8;s1;s2;s3;s4;s9;s10;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;5.7857,1.3685,0;6.2857,2.2345,0;7.2857,2.2346,0;6.2858,.5025,0;5.7856,3.1005,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;4.5357,1.8014,0;3.4918,-1.3676,0;
Duplicates	ChEBI23297;ChEBI27056;ChEBI35904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23297.sdf