CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192465 (2534851)

Formula C₂₁H₁₉N₅O₅S₂

MW 485.53

InChIKey JTNUWRKPBUOECD-FSYABMEJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 5.979

PSA 184.12

MR 122.998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.16331

PM7_Total_Energy_ev -5594.73448

PM7_Electronic_Energy_ev -45563.99752

PM7_Dipole_Debye 7.04537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -1.576

PM7_COSMO_Area_square_ang 452.05

PM7_COSMO_Volue_cubic_ang 515.23

PM7_Electron_Affinity_ev 1.576

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.74511002186091

OPENEYE_Name 2-methoxy-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)N)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H19N5O5S2/c1-31-18-11-6-13(12-19(18)33(23,29)30)20-16-4-2-3-5-17(16)21(26-25-20)24-14-7-9-15(10-8-14)32(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)/f/h24H,22-23H2

InChI_3D 1S/C21H19N5O5S2/c1-31-18-11-6-13(12-19(18)33(23,29)30)20-16-4-2-3-5-17(16)21(26-25-20)24-14-7-9-15(10-8-14)32(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,9,10,8,11,14,15,17,12,13,16,18,19,20,24,25,26,22,23,27,28,29,30,31,32,33/E:(7,8)(9,10)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5d11;s6d7;s8;s9d10;s11d16;s12s14;s13;;d19;d20s22;;;s15s20;;;;;s16s21;s17s24d27d28;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s24;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7299,2.7557,0;3.4666,-4.0047,0;4.3343,-2.5023,0;1.7228,3.7557,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.465,2.7629,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.4696,-3.0047,0;2.5913,4.2618,0;5.2106,-4.0101,0;3.4668,3.768,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7147,5.7557,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;5.1947,4.7752,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;3.8272,5.1355,0;4.8343,3.4076,0;2.5842,5.2618,0;6.0766,-4.5102,0;4.3307,4.2716,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2979,2.5039,0;3.0332,-4.254,0;4.3336,-2.0023,0;1.2884,4.0032,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.8983,2.5134,0;1.4677,5.3209,0;1.9616,6.1905,0;1.2799,6.0026,0;6.9425,-5.5103,0;7.3756,-4.7604,0;5.1926,5.2752,0;5.6287,4.5269,0;2.1706,-2.7545,0;

Duplicates CHEMBL5192465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.sdf

Formula	C₂₁H₁₉N₅O₅S₂
MW	485.53
InChIKey	JTNUWRKPBUOECD-FSYABMEJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	5.979
PSA	184.12
MR	122.998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.16331
PM7_Total_Energy_ev	-5594.73448
PM7_Electronic_Energy_ev	-45563.99752
PM7_Dipole_Debye	7.04537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-1.576
PM7_COSMO_Area_square_ang	452.05
PM7_COSMO_Volue_cubic_ang	515.23
PM7_Electron_Affinity_ev	1.576
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.74511002186091
OPENEYE_Name	2-methoxy-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)N)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H19N5O5S2/c1-31-18-11-6-13(12-19(18)33(23,29)30)20-16-4-2-3-5-17(16)21(26-25-20)24-14-7-9-15(10-8-14)32(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)/f/h24H,22-23H2
InChI_3D	1S/C21H19N5O5S2/c1-31-18-11-6-13(12-19(18)33(23,29)30)20-16-4-2-3-5-17(16)21(26-25-20)24-14-7-9-15(10-8-14)32(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,9,10,8,11,14,15,17,12,13,16,18,19,20,24,25,26,22,23,27,28,29,30,31,32,33/E:(7,8)(9,10)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5d11;s6d7;s8;s9d10;s11d16;s12s14;s13;;d19;d20s22;;;s15s20;;;;;s16s21;s17s24d27d28;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s24;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7299,2.7557,0;3.4666,-4.0047,0;4.3343,-2.5023,0;1.7228,3.7557,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.465,2.7629,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.4696,-3.0047,0;2.5913,4.2618,0;5.2106,-4.0101,0;3.4668,3.768,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7147,5.7557,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;5.1947,4.7752,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;3.8272,5.1355,0;4.8343,3.4076,0;2.5842,5.2618,0;6.0766,-4.5102,0;4.3307,4.2716,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2979,2.5039,0;3.0332,-4.254,0;4.3336,-2.0023,0;1.2884,4.0032,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.8983,2.5134,0;1.4677,5.3209,0;1.9616,6.1905,0;1.2799,6.0026,0;6.9425,-5.5103,0;7.3756,-4.7604,0;5.1926,5.2752,0;5.6287,4.5269,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5192465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192465.sdf