CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110661 (11530)

Formula C₁₅H₁₁NO₃S

MW 285.32

InChIKey KWWKVMDNXVTDAI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.8223

PSA 71.62

MR 78.1527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.24396

PM7_Total_Energy_ev -3239.31719

PM7_Electronic_Energy_ev -22382.79661

PM7_Dipole_Debye 3.79787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 266.07

PM7_COSMO_Volue_cubic_ang 306.38

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 3.117521472942301

OPENEYE_Name 1,1-dioxospiro[1,2-thiazolidine-4,9'-fluorene]-3-one

SMILES c1ccc2c(c1)-c3ccccc3C24C(=O)NS(=O)(=O)C4

Canonical_SMILES O=C1NS(=O)(=O)CC21c1ccccc1c1c2cccc1

InChI 1/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(18,19)/F:m/E:m/CRV:20.6/rA:31nCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11s12s13s14;s13;d13;;;s14s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;4.2007,.8929,0;-.5,.866,0;4.3052,1.8874,0;1,0,0;3.2872,.4861,0;0,1.7321,0;3.4962,2.4752,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;.7556,2.8819,0;2.3383,3.2183,0;1.6691,2.4752,0;.8601,3.8765,0;-.1104,2.3819,0;1.5292,5.0354,0;2.7518,4.4911,0;1.8383,4.0844,0;-.25,-.433,0;4.6052,.599,0;-1,.866,0;4.762,2.0908,0;1.25,-.433,0;3.2349,-.0111,0;-.25,2.1651,0;3.5485,2.9725,0;2.7428,3.5122,0;2.6728,2.8468,0;.4885,4.211,0;

Duplicates CHEMBL110661

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.sdf

Formula	C₁₅H₁₁NO₃S
MW	285.32
InChIKey	KWWKVMDNXVTDAI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.8223
PSA	71.62
MR	78.1527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.24396
PM7_Total_Energy_ev	-3239.31719
PM7_Electronic_Energy_ev	-22382.79661
PM7_Dipole_Debye	3.79787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	266.07
PM7_COSMO_Volue_cubic_ang	306.38
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	3.117521472942301
OPENEYE_Name	1,1-dioxospiro[1,2-thiazolidine-4,9'-fluorene]-3-one
SMILES	c1ccc2c(c1)-c3ccccc3C24C(=O)NS(=O)(=O)C4
Canonical_SMILES	O=C1NS(=O)(=O)CC21c1ccccc1c1c2cccc1
InChI	1/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(18,19)/F:m/E:m/CRV:20.6/rA:31nCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11s12s13s14;s13;d13;;;s14s16d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:;4.2007,.8929,0;-.5,.866,0;4.3052,1.8874,0;1,0,0;3.2872,.4861,0;0,1.7321,0;3.4962,2.4752,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;.7556,2.8819,0;2.3383,3.2183,0;1.6691,2.4752,0;.8601,3.8765,0;-.1104,2.3819,0;1.5292,5.0354,0;2.7518,4.4911,0;1.8383,4.0844,0;-.25,-.433,0;4.6052,.599,0;-1,.866,0;4.762,2.0908,0;1.25,-.433,0;3.2349,-.0111,0;-.25,2.1651,0;3.5485,2.9725,0;2.7428,3.5122,0;2.6728,2.8468,0;.4885,4.211,0;
Duplicates	CHEMBL110661
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110661.sdf