CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185708 (2527504)

Formula C₁₆H₁₂N₂O₆S

MW 360.34

InChIKey OXXJZVWLYGJXOP-OGKUUHFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

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 0.17

logP 2.5474

PSA 143.22

MR 89.1617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.48178

PM7_Total_Energy_ev -4447.78041

PM7_Electronic_Energy_ev -30645.18643

PM7_Dipole_Debye 3.78682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.332

PM7_LUMO_Energy_ev -2.11

PM7_COSMO_Area_square_ang 338.15

PM7_COSMO_Volue_cubic_ang 379.26

PM7_Electron_Affinity_ev 2.11

PM7_Ionization_Energy_ev 10.332

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -6.221

PM7_Electronigativity_ev 6.221

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 4.706986256385307

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

SMILES c1cc(cc2c1C(=O)N(C2=O)Cc3ccc(cc3)S(=O)(=O)N)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)/f/h21H,17H2

InChI_3D 1S/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)

AuxInfo 1/1/N:3,4,2,5,6,1,7,16,11,10,12,8,9,13,14,15,18,17,19,20,21,24,22,23,25/E:(1,2)(4,5)(21,22)(23,24)/F:3,4,2,5,6,1,7,16,11,10,12,8,9,13,14,15,18,17,19,20,24,21,22,23,25/E:(1,2)(4,5)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;s11;s13s14s16;;d13;d14;d15;;;s15;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s18;s18;s24;/rC:.868,.5079,0;;5.7834,-1.371,0;5.7832,.364,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;5.2858,-.5035,0;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.2858,-.5035,0;3.2858,-.5036,0;9.2962,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;8.2963,-1.5033,0;8.2961,.4967,0;-.8639,-2.507,0;8.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.5462,-.9362,0;9.5462,-.0702,0;-1.2966,-2.7576,0;

Duplicates CHEMBL5185708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.sdf

Formula	C₁₆H₁₂N₂O₆S
MW	360.34
InChIKey	OXXJZVWLYGJXOP-OGKUUHFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
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	0.17
logP	2.5474
PSA	143.22
MR	89.1617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.48178
PM7_Total_Energy_ev	-4447.78041
PM7_Electronic_Energy_ev	-30645.18643
PM7_Dipole_Debye	3.78682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.332
PM7_LUMO_Energy_ev	-2.11
PM7_COSMO_Area_square_ang	338.15
PM7_COSMO_Volue_cubic_ang	379.26
PM7_Electron_Affinity_ev	2.11
PM7_Ionization_Energy_ev	10.332
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-6.221
PM7_Electronigativity_ev	6.221
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	4.706986256385307
OPENEYE_Name	1,3-dioxo-2-[(4-sulfamoylphenyl)methyl]isoindoline-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)N(C2=O)Cc3ccc(cc3)S(=O)(=O)N)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)/f/h21H,17H2
InChI_3D	1S/C16H12N2O6S/c17-25(23,24)11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(16(21)22)7-13(12)15(18)20/h1-7H,8H2,(H,21,22)(H2,17,23,24)
AuxInfo	1/1/N:3,4,2,5,6,1,7,16,11,10,12,8,9,13,14,15,18,17,19,20,21,24,22,23,25/E:(1,2)(4,5)(21,22)(23,24)/F:3,4,2,5,6,1,7,16,11,10,12,8,9,13,14,15,18,17,19,20,24,21,22,23,25/E:(1,2)(4,5)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;s11;s13s14s16;;d13;d14;d15;;;s15;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s18;s18;s24;/rC:.868,.5079,0;;5.7834,-1.371,0;5.7832,.364,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;5.2858,-.5035,0;7.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.2858,-.5035,0;3.2858,-.5036,0;9.2962,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;8.2963,-1.5033,0;8.2961,.4967,0;-.8639,-2.507,0;8.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;9.5462,-.9362,0;9.5462,-.0702,0;-1.2966,-2.7576,0;
Duplicates	CHEMBL5185708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185708.sdf