CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189094 (2531128)

Formula C₁₅H₉Cl₂N₃O₅S

MW 414.22

InChIKey ZISBSVOWWSSQFO-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.6917

PSA 135.02

MR 95.4456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.63801

PM7_Total_Energy_ev -4707.71393

PM7_Electronic_Energy_ev -32076.41901

PM7_Dipole_Debye 4.57128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -2.174

PM7_COSMO_Area_square_ang 365.66

PM7_COSMO_Volue_cubic_ang 406.51

PM7_Electron_Affinity_ev 2.174

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -6.3445

PM7_Electronigativity_ev 6.3445

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 4.825881818726772

OPENEYE_Name ~{N}-(5,6-dichloro-1,3-dioxo-isoindolin-2-yl)-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C(=O)NN2C(=O)c3cc(c(cc3C2=O)Cl)Cl)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NN1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl

InChI 1/C15H9Cl2N3O5S/c16-11-5-9-10(6-12(11)17)15(23)20(14(9)22)19-13(21)7-1-3-8(4-2-7)26(18,24)25/h1-6H,(H,19,21)(H2,18,24,25)/f/h19H,18H2

InChI_3D 1S/C15H9Cl2N3O5S/c16-11-5-9-10(6-12(11)17)15(23)20(14(9)22)19-13(21)7-1-3-8(4-2-7)26(18,24)25/h1-6H,(H,19,21)(H2,18,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,15,13,14,25,26,17,18,16,21,19,20,22,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(22,23)(24,25)/F:m/E:m/CRV:26.6/rA:35nCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s9;s13s14;;s15s16;d13;d14;d15;;;s10s17d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.7857,.3626,0;7.7961,.3627,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;3.2858,-.5036,0;9.7961,.3628,0;4.2858,-.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2857,1.2285,0;8.7961,1.3627,0;8.7962,-.6373,0;8.7961,.3627,0;-.8675,.4975,0;-.8653,-1.507,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;.868,1.0079,0;.8677,-2.0037,0;10.0461,.7958,0;10.0462,-.0702,0;4.5358,-.9365,0;

Duplicates CHEMBL5189094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.sdf

Formula	C₁₅H₉Cl₂N₃O₅S
MW	414.22
InChIKey	ZISBSVOWWSSQFO-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.6917
PSA	135.02
MR	95.4456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.63801
PM7_Total_Energy_ev	-4707.71393
PM7_Electronic_Energy_ev	-32076.41901
PM7_Dipole_Debye	4.57128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-2.174
PM7_COSMO_Area_square_ang	365.66
PM7_COSMO_Volue_cubic_ang	406.51
PM7_Electron_Affinity_ev	2.174
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-6.3445
PM7_Electronigativity_ev	6.3445
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	4.825881818726772
OPENEYE_Name	~{N}-(5,6-dichloro-1,3-dioxo-isoindolin-2-yl)-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NN2C(=O)c3cc(c(cc3C2=O)Cl)Cl)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NN1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl
InChI	1/C15H9Cl2N3O5S/c16-11-5-9-10(6-12(11)17)15(23)20(14(9)22)19-13(21)7-1-3-8(4-2-7)26(18,24)25/h1-6H,(H,19,21)(H2,18,24,25)/f/h19H,18H2
InChI_3D	1S/C15H9Cl2N3O5S/c16-11-5-9-10(6-12(11)17)15(23)20(14(9)22)19-13(21)7-1-3-8(4-2-7)26(18,24)25/h1-6H,(H,19,21)(H2,18,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,15,13,14,25,26,17,18,16,21,19,20,22,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(22,23)(24,25)/F:m/E:m/CRV:26.6/rA:35nCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s9;s13s14;;s15s16;d13;d14;d15;;;s10s17d22d23;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.7857,.3626,0;7.7961,.3627,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;3.2858,-.5036,0;9.7961,.3628,0;4.2858,-.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2857,1.2285,0;8.7961,1.3627,0;8.7962,-.6373,0;8.7961,.3627,0;-.8675,.4975,0;-.8653,-1.507,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;.868,1.0079,0;.8677,-2.0037,0;10.0461,.7958,0;10.0462,-.0702,0;4.5358,-.9365,0;
Duplicates	CHEMBL5189094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189094.sdf