CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112441 (13644)

Formula C₁₇H₁₂O₆S

MW 344.34

InChIKey FVKSRRKUORHLKE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.6425

PSA 110.03

MR 87.9733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.48367

PM7_Total_Energy_ev -4197.92414

PM7_Electronic_Energy_ev -27783.35384

PM7_Dipole_Debye 7.32337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 333.38

PM7_COSMO_Volue_cubic_ang 364.21

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -5.8215

PM7_Electronigativity_ev 5.8215

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 3.9790844487495596

OPENEYE_Name 2-(4-methylsulfonylphenyl)-4-oxo-chromene-6-carboxylic acid

SMILES c1cc(ccc1c2cc(=O)c3cc(ccc3o2)C(=O)O)S(=O)(=O)C

Canonical_SMILES OC(=O)c1ccc2c(c1)c(=O)cc(o2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C17H12O6S/c1-24(21,22)12-5-2-10(3-6-12)16-9-14(18)13-8-11(17(19)20)4-7-15(13)23-16/h2-9H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H12O6S/c1-24(21,22)12-5-2-10(3-6-12)16-9-14(18)13-8-11(17(19)20)4-7-15(13)23-16/h2-9H,1H3,(H,19,20)

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,13,8,10,12,9,15,11,14,16,18,19,23,20,21,22,24/E:(2,3)(5,6)(19,20)(21,22)/F:17,1,2,3,5,6,4,7,13,8,10,12,9,15,11,14,16,18,23,19,20,21,22,24/E:(2,3)(5,6)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s8d13;s9s13;s10;;d15;d16;;;s11s14;s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s23;/rC:4.344,2.5014,0;5.208,.9968,0;0,1.0057,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8653,-.5013,0;7.8224,3.4985,0;2.5998,-1.5032,0;-1.732,-.0025,0;6.4572,3.8677,0;7.4532,2.1333,0;2.6052,1.5109,0;-.8639,-1.5013,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;-.4338,1.2544,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;3.9084,-.2548,0;7.5734,3.9321,0;8.0714,3.0649,0;8.256,3.7474,0;-1.2965,-1.7519,0;

Duplicates CHEMBL112441

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.sdf

Formula	C₁₇H₁₂O₆S
MW	344.34
InChIKey	FVKSRRKUORHLKE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.6425
PSA	110.03
MR	87.9733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.48367
PM7_Total_Energy_ev	-4197.92414
PM7_Electronic_Energy_ev	-27783.35384
PM7_Dipole_Debye	7.32337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	333.38
PM7_COSMO_Volue_cubic_ang	364.21
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-5.8215
PM7_Electronigativity_ev	5.8215
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	3.9790844487495596
OPENEYE_Name	2-(4-methylsulfonylphenyl)-4-oxo-chromene-6-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3cc(ccc3o2)C(=O)O)S(=O)(=O)C
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(=O)cc(o2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C17H12O6S/c1-24(21,22)12-5-2-10(3-6-12)16-9-14(18)13-8-11(17(19)20)4-7-15(13)23-16/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H12O6S/c1-24(21,22)12-5-2-10(3-6-12)16-9-14(18)13-8-11(17(19)20)4-7-15(13)23-16/h2-9H,1H3,(H,19,20)
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,13,8,10,12,9,15,11,14,16,18,19,23,20,21,22,24/E:(2,3)(5,6)(19,20)(21,22)/F:17,1,2,3,5,6,4,7,13,8,10,12,9,15,11,14,16,18,23,19,20,21,22,24/E:(2,3)(5,6)(21,22)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;;s8d13;s9s13;s10;;d15;d16;;;s11s14;s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s23;/rC:4.344,2.5014,0;5.208,.9968,0;0,1.0057,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8653,-.5013,0;7.8224,3.4985,0;2.5998,-1.5032,0;-1.732,-.0025,0;6.4572,3.8677,0;7.4532,2.1333,0;2.6052,1.5109,0;-.8639,-1.5013,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;-.4338,1.2544,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;3.9084,-.2548,0;7.5734,3.9321,0;8.0714,3.0649,0;8.256,3.7474,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL112441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112441.sdf