CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101966 (2116)

Formula C₉H₈N₂O₅S

MW 256.23

InChIKey BNULMKWKKIYHKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.3559

PSA 115.15

MR 61.1744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.72087

PM7_Total_Energy_ev -3236.85472

PM7_Electronic_Energy_ev -19010.95125

PM7_Dipole_Debye 7.20641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 240.82

PM7_COSMO_Volue_cubic_ang 258.82

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -5.395

PM7_Electronigativity_ev 5.395

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.714398289943849

OPENEYE_Name (5-amino-1,3-dioxo-isoindolin-2-yl) methanesulfonate

SMILES c1cc(cc2c1C(=O)N(C2=O)OS(=O)(=O)C)N

Canonical_SMILES Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C

InChI 1/C9H8N2O5S/c1-17(14,15)16-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3

InChI_3D 1S/C9H8N2O5S/c1-17(14,15)16-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3

AuxInfo 1/0/N:9,2,1,3,6,4,5,7,8,11,10,12,13,14,15,16,17/E:(14,15)/CRV:17.6/rA:25nCCCCCCCCCNNOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s7s8;s6;d7;d8;;;s10;s9d14d15s16;s1;s2;s3;s9;s9;s9;s11;s11;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.2857,1.2286,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;4.7857,.3625,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates CHEMBL101966

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.sdf

Formula	C₉H₈N₂O₅S
MW	256.23
InChIKey	BNULMKWKKIYHKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.3559
PSA	115.15
MR	61.1744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.72087
PM7_Total_Energy_ev	-3236.85472
PM7_Electronic_Energy_ev	-19010.95125
PM7_Dipole_Debye	7.20641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	240.82
PM7_COSMO_Volue_cubic_ang	258.82
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-5.395
PM7_Electronigativity_ev	5.395
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.714398289943849
OPENEYE_Name	(5-amino-1,3-dioxo-isoindolin-2-yl) methanesulfonate
SMILES	c1cc(cc2c1C(=O)N(C2=O)OS(=O)(=O)C)N
Canonical_SMILES	Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C
InChI	1/C9H8N2O5S/c1-17(14,15)16-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3
InChI_3D	1S/C9H8N2O5S/c1-17(14,15)16-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3
AuxInfo	1/0/N:9,2,1,3,6,4,5,7,8,11,10,12,13,14,15,16,17/E:(14,15)/CRV:17.6/rA:25nCCCCCCCCCNNOOOOOSHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s7s8;s6;d7;d8;;;s10;s9d14d15s16;s1;s2;s3;s9;s9;s9;s11;s11;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.2857,1.2286,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;4.7857,.3625,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL101966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101966.sdf