CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191332 (2533645)

Formula C₂₅H₂₂N₆O₂S₂

MW 502.61

InChIKey MXSNZJNGATUEIG-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 6.9312

PSA 160.37

MR 139.154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.77338

PM7_Total_Energy_ev -5426.63022

PM7_Electronic_Energy_ev -46761.8387

PM7_Dipole_Debye 9.21672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 492.85

PM7_COSMO_Volue_cubic_ang 557.65

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.70457312414734

OPENEYE_Name 4-[[4-[3-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-phenyl]phthalazin-1-yl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)c5nnc(s5)CC)C

Canonical_SMILES CCc1nnc(s1)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)/f/h27H,26H2

InChI_3D 1S/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)

AuxInfo 1/1/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,16,14,17,18,12,13,15,22,19,20,21,30,31,29,26,27,28,32,33,34,35/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s11;s6d15;s7d8;s9d10;s12s14;s13;s15;;s16;;s22s24;d19;d20s26;d21;d22s28;;s17s20;;;s21s22;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;1.725,3.7571,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.4627,2.7565,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.46,3.7617,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3262,4.2615,0;5.412,5.4634,0;2.5885,5.2671,0;6.2293,7.2888,0;5.8207,6.3761,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2414,3.8548,0;5.9128,4.5979,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.4325,5.2604,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2957,2.5001,0;1.2906,4.0046,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.896,2.507,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.6857,7.0845,0;5.773,7.4931,0;6.4337,7.7451,0;6.277,6.1718,0;5.3643,6.5804,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;

Duplicates CHEMBL5191332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.sdf

Formula	C₂₅H₂₂N₆O₂S₂
MW	502.61
InChIKey	MXSNZJNGATUEIG-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	6.9312
PSA	160.37
MR	139.154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.77338
PM7_Total_Energy_ev	-5426.63022
PM7_Electronic_Energy_ev	-46761.8387
PM7_Dipole_Debye	9.21672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	492.85
PM7_COSMO_Volue_cubic_ang	557.65
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.70457312414734
OPENEYE_Name	4-[[4-[3-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-phenyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)c5nnc(s5)CC)C
Canonical_SMILES	CCc1nnc(s1)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)/f/h27H,26H2
InChI_3D	1S/C25H22N6O2S2/c1-3-22-28-31-25(34-22)21-14-16(9-8-15(21)2)23-19-6-4-5-7-20(19)24(30-29-23)27-17-10-12-18(13-11-17)35(26,32)33/h4-14H,3H2,1-2H3,(H,27,30)(H2,26,32,33)
AuxInfo	1/1/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,16,14,17,18,12,13,15,22,19,20,21,30,31,29,26,27,28,32,33,34,35/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s11;s6d15;s7d8;s9d10;s12s14;s13;s15;;s16;;s22s24;d19;d20s26;d21;d22s28;;s17s20;;;s21s22;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;1.725,3.7571,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.4627,2.7565,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.46,3.7617,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3262,4.2615,0;5.412,5.4634,0;2.5885,5.2671,0;6.2293,7.2888,0;5.8207,6.3761,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2414,3.8548,0;5.9128,4.5979,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.4325,5.2604,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2957,2.5001,0;1.2906,4.0046,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.896,2.507,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.6857,7.0845,0;5.773,7.4931,0;6.4337,7.7451,0;6.277,6.1718,0;5.3643,6.5804,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5191332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191332.sdf