CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193036 (2535492)

Formula C₂₃H₂₁N₃O₆S₂

MW 499.56

InChIKey HXSPRZSVXCMKMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 6.1612

PSA 140.45

MR 128.954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.87658

PM7_Total_Energy_ev -5790.59429

PM7_Electronic_Energy_ev -53468.51155

PM7_Dipole_Debye 8.20418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 416.63

PM7_COSMO_Volue_cubic_ang 548.58

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 3.9598325399047885

OPENEYE_Name ~{N}-[3-[(2,4-dimethoxyphenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4OC)OC

Canonical_SMILES COc1cc(OC)ccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C23H21N3O6S2/c1-31-19-11-12-21(20(15-19)32-2)33(27,28)25-17-8-4-9-18(14-17)26-34(29,30)22-10-3-6-16-7-5-13-24-23(16)22/h3-15,25-26H,1-2H3

InChI_3D 1S/C23H21N3O6S2/c1-31-19-11-12-21(20(15-19)32-2)33(27,28)25-17-8-4-9-18(14-17)26-34(29,30)22-10-3-6-16-7-5-13-24-23(16)22/h3-15,25-26H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,7,6,9,8,10,13,11,12,14,17,16,18,19,21,20,15,24,26,25,29,30,27,28,31,32,34,33/E:(27,28)(29,30)/CRV:33.6,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;;s1;d8;;;s3;s4s5;d14;s6d11;d7s11;s8d12;s12;d9s15;s10d19;;;d13s15;s16;s17;;;;;s18s22;s19s23;s20s25d27d28;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;-1.5102,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.6463,5.3935,0;-2.3814,5.396,0;-6.7301,4.9023,0;0,1.0089,0;-5.8603,4.3985,0;-1.5161,3.8922,0;-5.8604,6.4036,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;-.6448,4.3935,0;-2.3888,4.3909,0;-6.7258,5.9024,0;-4.9906,5.8998,0;.8707,1.5185,0;-4.9862,4.8946,0;-7.5896,7.4036,0;-4.1269,7.4011,0;2.6125,1.5125,0;.8707,3.5185,0;-3.2556,3.8921,0;1.8707,2.5185,0;-.1293,2.5185,0;-4.6221,3.5281,0;-3.6196,5.2587,0;-7.5911,6.4036,0;-4.1254,6.4011,0;.8707,2.5185,0;-4.1209,4.3934,0;-.4326,-.2506,0;-1.5087,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.2129,5.6429,0;-2.8133,5.6479,0;-7.1638,4.6536,0;-.4338,1.2576,0;-5.8625,3.8985,0;-1.5154,3.3922,0;-5.8604,6.9036,0;3.9191,1.2491,0;-7.0896,7.4029,0;-8.0896,7.4043,0;-7.5889,7.9036,0;-4.6269,7.4003,0;-3.6269,7.4018,0;-4.1276,7.9011,0;1.3037,3.7685,0;-3.2563,3.3921,0;

Duplicates CHEMBL5193036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.sdf

Formula	C₂₃H₂₁N₃O₆S₂
MW	499.56
InChIKey	HXSPRZSVXCMKMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	6.1612
PSA	140.45
MR	128.954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.87658
PM7_Total_Energy_ev	-5790.59429
PM7_Electronic_Energy_ev	-53468.51155
PM7_Dipole_Debye	8.20418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	416.63
PM7_COSMO_Volue_cubic_ang	548.58
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	3.9598325399047885
OPENEYE_Name	~{N}-[3-[(2,4-dimethoxyphenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4OC)OC
Canonical_SMILES	COc1cc(OC)ccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C23H21N3O6S2/c1-31-19-11-12-21(20(15-19)32-2)33(27,28)25-17-8-4-9-18(14-17)26-34(29,30)22-10-3-6-16-7-5-13-24-23(16)22/h3-15,25-26H,1-2H3
InChI_3D	1S/C23H21N3O6S2/c1-31-19-11-12-21(20(15-19)32-2)33(27,28)25-17-8-4-9-18(14-17)26-34(29,30)22-10-3-6-16-7-5-13-24-23(16)22/h3-15,25-26H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,7,6,9,8,10,13,11,12,14,17,16,18,19,21,20,15,24,26,25,29,30,27,28,31,32,34,33/E:(27,28)(29,30)/CRV:33.6,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;;s1;d8;;;s3;s4s5;d14;s6d11;d7s11;s8d12;s12;d9s15;s10d19;;;d13s15;s16;s17;;;;;s18s22;s19s23;s20s25d27d28;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;-1.5102,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.6463,5.3935,0;-2.3814,5.396,0;-6.7301,4.9023,0;0,1.0089,0;-5.8603,4.3985,0;-1.5161,3.8922,0;-5.8604,6.4036,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;-.6448,4.3935,0;-2.3888,4.3909,0;-6.7258,5.9024,0;-4.9906,5.8998,0;.8707,1.5185,0;-4.9862,4.8946,0;-7.5896,7.4036,0;-4.1269,7.4011,0;2.6125,1.5125,0;.8707,3.5185,0;-3.2556,3.8921,0;1.8707,2.5185,0;-.1293,2.5185,0;-4.6221,3.5281,0;-3.6196,5.2587,0;-7.5911,6.4036,0;-4.1254,6.4011,0;.8707,2.5185,0;-4.1209,4.3934,0;-.4326,-.2506,0;-1.5087,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.2129,5.6429,0;-2.8133,5.6479,0;-7.1638,4.6536,0;-.4338,1.2576,0;-5.8625,3.8985,0;-1.5154,3.3922,0;-5.8604,6.9036,0;3.9191,1.2491,0;-7.0896,7.4029,0;-8.0896,7.4043,0;-7.5889,7.9036,0;-4.6269,7.4003,0;-3.6269,7.4018,0;-4.1276,7.9011,0;1.3037,3.7685,0;-3.2563,3.3921,0;
Duplicates	CHEMBL5193036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193036.sdf