CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193787 (2536332)

Formula C₁₇H₁₄N₂O₆S

MW 374.37

InChIKey GYAMADYYIZTRHJ-CNRAGXNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.5899

PSA 143.22

MR 93.9687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.53814

PM7_Total_Energy_ev -4597.7951

PM7_Electronic_Energy_ev -33805.13806

PM7_Dipole_Debye 3.76903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev -2.06

PM7_COSMO_Area_square_ang 342.71

PM7_COSMO_Volue_cubic_ang 409.08

PM7_Electron_Affinity_ev 2.06

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -6.0945

PM7_Electronigativity_ev 6.0945

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 4.603163991820548

OPENEYE_Name 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindoline-5-carboxylic acid

SMILES c1cc(cc2c1C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)N)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C17H14N2O6S/c18-26(24,25)12-4-1-10(2-5-12)7-8-19-15(20)13-6-3-11(17(22)23)9-14(13)16(19)21/h1-6,9H,7-8H2,(H,22,23)(H2,18,24,25)/f/h22H,18H2

InChI_3D 1S/C17H14N2O6S/c18-26(24,25)12-4-1-10(2-5-12)7-8-19-15(20)13-6-3-11(17(22)23)9-14(13)16(19)21/h1-6,9H,7-8H2,(H,22,23)(H2,18,24,25)

AuxInfo 1/1/N:3,4,2,5,6,1,16,17,7,11,10,12,8,9,13,14,15,19,18,20,21,22,25,23,24,26/E:(1,2)(4,5)(22,23)(24,25)/F:3,4,2,5,6,1,16,17,7,11,10,12,8,9,13,14,15,19,18,20,21,25,22,23,24,26/E:(1,2)(4,5)(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;s11;s16;s13s14s17;;d13;d14;d15;;;s15;s12s19d23d24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s19;s25;/rC:.868,.5079,0;;6.7834,-1.3709,0;6.7832,.3641,0;7.7886,-1.3708,0;7.7884,.3642,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.2858,-.5034,0;8.2962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;10.2962,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.2963,-1.5033,0;9.2961,.4967,0;-.8639,-2.507,0;9.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;6.5327,-1.8036,0;6.5326,.7967,0;8.0373,-1.8046,0;8.0371,.7979,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.5462,-.9362,0;10.5462,-.0702,0;-1.2966,-2.7576,0;

Duplicates CHEMBL5193787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.sdf

Formula	C₁₇H₁₄N₂O₆S
MW	374.37
InChIKey	GYAMADYYIZTRHJ-CNRAGXNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.5899
PSA	143.22
MR	93.9687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.53814
PM7_Total_Energy_ev	-4597.7951
PM7_Electronic_Energy_ev	-33805.13806
PM7_Dipole_Debye	3.76903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	-2.06
PM7_COSMO_Area_square_ang	342.71
PM7_COSMO_Volue_cubic_ang	409.08
PM7_Electron_Affinity_ev	2.06
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-6.0945
PM7_Electronigativity_ev	6.0945
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	4.603163991820548
OPENEYE_Name	1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindoline-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)N)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C17H14N2O6S/c18-26(24,25)12-4-1-10(2-5-12)7-8-19-15(20)13-6-3-11(17(22)23)9-14(13)16(19)21/h1-6,9H,7-8H2,(H,22,23)(H2,18,24,25)/f/h22H,18H2
InChI_3D	1S/C17H14N2O6S/c18-26(24,25)12-4-1-10(2-5-12)7-8-19-15(20)13-6-3-11(17(22)23)9-14(13)16(19)21/h1-6,9H,7-8H2,(H,22,23)(H2,18,24,25)
AuxInfo	1/1/N:3,4,2,5,6,1,16,17,7,11,10,12,8,9,13,14,15,19,18,20,21,22,25,23,24,26/E:(1,2)(4,5)(22,23)(24,25)/F:3,4,2,5,6,1,16,17,7,11,10,12,8,9,13,14,15,19,18,20,21,25,22,23,24,26/E:(1,2)(4,5)(24,25)/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;s11;s16;s13s14s17;;d13;d14;d15;;;s15;s12s19d23d24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s19;s19;s25;/rC:.868,.5079,0;;6.7834,-1.3709,0;6.7832,.3641,0;7.7886,-1.3708,0;7.7884,.3642,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.2858,-.5034,0;8.2962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;10.2962,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.2963,-1.5033,0;9.2961,.4967,0;-.8639,-2.507,0;9.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;6.5327,-1.8036,0;6.5326,.7967,0;8.0373,-1.8046,0;8.0371,.7979,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.5462,-.9362,0;10.5462,-.0702,0;-1.2966,-2.7576,0;
Duplicates	CHEMBL5193787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193787.sdf