CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191625 (2533964)

Formula C₁₇H₁₄N₂O₄S

MW 342.37

InChIKey QYTGSNGNCQHITP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.9606

PSA 85.9

MR 89.7267

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24029

PM7_Total_Energy_ev -4006.08517

PM7_Electronic_Energy_ev -30587.1656

PM7_Dipole_Debye 5.02334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 299.13

PM7_COSMO_Volue_cubic_ang 373.18

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.432456589550299

OPENEYE_Name ~{N}-(5-isoquinolyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

SMILES c1cc2cnccc2c(c1)NS(=O)(=O)c3ccc4c(c3)OCCO4

Canonical_SMILES O=S(=O)(c1ccc2c(c1)OCCO2)Nc1cccc2c1ccnc2

InChI 1/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2

InChI_3D 1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2

AuxInfo 1/0/N:1,2,3,5,4,6,8,16,17,7,9,10,15,11,12,13,14,18,19,20,21,22,23,24/E:(20,21)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2s9;s6d10;d3s11;s4;s7d13;s5d7;;s16;s8d9;s12;;;s13s16;s14s17;s15s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;/rC:0,1.0089,0;.8707,1.5185,0;;-2.6031,-3.2504,0;-1.7306,-2.7505,0;2.6039,-.5053,0;-.8588,-4.2517,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-2.5948,-4.2559,0;-1.7232,-4.7577,0;-.8584,-3.2511,0;-3.4618,-5.7618,0;-2.5902,-6.2636,0;3.4848,1.0014,0;.8726,-2.2493,0;.508,-3.6157,0;-.4938,-1.8847,0;-3.4651,-4.7541,0;-1.722,-5.7577,0;.0071,-2.7502,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-3.0367,-3.0014,0;-1.7304,-2.2505,0;2.6011,-1.0053,0;-.425,-4.5005,0;3.9121,-.2597,0;2.614,2.0125,0;-3.9544,-5.6763,0;-3.6319,-6.232,0;-2.9108,-6.6473,0;-2.2676,-6.6457,0;1.3059,-2.4988,0;

Duplicates CHEMBL5191625

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.sdf

Formula	C₁₇H₁₄N₂O₄S
MW	342.37
InChIKey	QYTGSNGNCQHITP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.9606
PSA	85.9
MR	89.7267
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24029
PM7_Total_Energy_ev	-4006.08517
PM7_Electronic_Energy_ev	-30587.1656
PM7_Dipole_Debye	5.02334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	299.13
PM7_COSMO_Volue_cubic_ang	373.18
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.432456589550299
OPENEYE_Name	~{N}-(5-isoquinolyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILES	c1cc2cnccc2c(c1)NS(=O)(=O)c3ccc4c(c3)OCCO4
Canonical_SMILES	O=S(=O)(c1ccc2c(c1)OCCO2)Nc1cccc2c1ccnc2
InChI	1/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2
InChI_3D	1S/C17H14N2O4S/c20-24(21,13-4-5-16-17(10-13)23-9-8-22-16)19-15-3-1-2-12-11-18-7-6-14(12)15/h1-7,10-11,19H,8-9H2
AuxInfo	1/0/N:1,2,3,5,4,6,8,16,17,7,9,10,15,11,12,13,14,18,19,20,21,22,23,24/E:(20,21)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;;s2s9;s6d10;d3s11;s4;s7d13;s5d7;;s16;s8d9;s12;;;s13s16;s14s17;s15s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;/rC:0,1.0089,0;.8707,1.5185,0;;-2.6031,-3.2504,0;-1.7306,-2.7505,0;2.6039,-.5053,0;-.8588,-4.2517,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-2.5948,-4.2559,0;-1.7232,-4.7577,0;-.8584,-3.2511,0;-3.4618,-5.7618,0;-2.5902,-6.2636,0;3.4848,1.0014,0;.8726,-2.2493,0;.508,-3.6157,0;-.4938,-1.8847,0;-3.4651,-4.7541,0;-1.722,-5.7577,0;.0071,-2.7502,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-3.0367,-3.0014,0;-1.7304,-2.2505,0;2.6011,-1.0053,0;-.425,-4.5005,0;3.9121,-.2597,0;2.614,2.0125,0;-3.9544,-5.6763,0;-3.6319,-6.232,0;-2.9108,-6.6473,0;-2.2676,-6.6457,0;1.3059,-2.4988,0;
Duplicates	CHEMBL5191625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191625.sdf