CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198760 (2541690)

Formula C₂₀H₁₇N₅O₅S₂

MW 471.51

InChIKey NJMQOVFETYTCRE-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 5.676

PSA 195.12

MR 118.529

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.50197

PM7_Total_Energy_ev -5444.99936

PM7_Electronic_Energy_ev -43180.64494

PM7_Dipole_Debye 6.22709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 432.25

PM7_COSMO_Volue_cubic_ang 489.58

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.922648889498218

OPENEYE_Name 2-hydroxy-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)O

Canonical_SMILES Oc1ccc(cc1S(=O)(=O)N)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H17N5O5S2/c21-31(27,28)14-8-6-13(7-9-14)23-20-16-4-2-1-3-15(16)19(24-25-20)12-5-10-17(26)18(11-12)32(22,29)30/h1-11,26H,(H,23,25)(H2,21,27,28)(H2,22,29,30)/f/h23H,21-22H2

InChI_3D 1S/C20H17N5O5S2/c21-31(27,28)14-8-6-13(7-9-14)23-20-16-4-2-1-3-15(16)19(24-25-20)12-5-10-17(26)18(11-12)32(22,29)30/h1-11,26H,(H,23,25)(H2,21,27,28)(H2,22,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11,14,15,17,12,13,16,18,19,20,23,24,25,21,22,30,26,27,28,29,31,32/E:(6,7)(8,9)(27,28)(29,30)/F:m/E:m/CRV:31.6,32.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5d11;s6d7;s8;s9d10;s11d16;s12s14;s13;d19;d20s21;;;s15s20;;;;;s16;s17s23d26d27;s18s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s30;/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;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;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;2.1494,5.5088,0;

Duplicates CHEMBL5198760

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.sdf

Formula	C₂₀H₁₇N₅O₅S₂
MW	471.51
InChIKey	NJMQOVFETYTCRE-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	5.676
PSA	195.12
MR	118.529
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.50197
PM7_Total_Energy_ev	-5444.99936
PM7_Electronic_Energy_ev	-43180.64494
PM7_Dipole_Debye	6.22709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	432.25
PM7_COSMO_Volue_cubic_ang	489.58
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.922648889498218
OPENEYE_Name	2-hydroxy-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)O
Canonical_SMILES	Oc1ccc(cc1S(=O)(=O)N)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H17N5O5S2/c21-31(27,28)14-8-6-13(7-9-14)23-20-16-4-2-1-3-15(16)19(24-25-20)12-5-10-17(26)18(11-12)32(22,29)30/h1-11,26H,(H,23,25)(H2,21,27,28)(H2,22,29,30)/f/h23H,21-22H2
InChI_3D	1S/C20H17N5O5S2/c21-31(27,28)14-8-6-13(7-9-14)23-20-16-4-2-1-3-15(16)19(24-25-20)12-5-10-17(26)18(11-12)32(22,29)30/h1-11,26H,(H,23,25)(H2,21,27,28)(H2,22,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11,14,15,17,12,13,16,18,19,20,23,24,25,21,22,30,26,27,28,29,31,32/E:(6,7)(8,9)(27,28)(29,30)/F:m/E:m/CRV:31.6,32.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5d11;s6d7;s8;s9d10;s11d16;s12s14;s13;d19;d20s21;;;s15s20;;;;;s16;s17s23d26d27;s18s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s30;/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;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;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;2.1494,5.5088,0;
Duplicates	CHEMBL5198760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198760.sdf