CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185232 (2526994)

Formula C₂₃H₁₈N₆O₃S

MW 458.49

InChIKey IPHUCMMLUXWXBN-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 5.9003

PSA 145.27

MR 123.77

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.23041

PM7_Total_Energy_ev -5244.79772

PM7_Electronic_Energy_ev -42923.31078

PM7_Dipole_Debye 8.11879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 445.24

PM7_COSMO_Volue_cubic_ang 500.02

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.78174965893588

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

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)c5nnco5)C

Canonical_SMILES Cc1ccc(cc1c1ocnn1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C23H18N6O3S/c1-14-6-7-15(12-20(14)23-29-25-13-32-23)21-18-4-2-3-5-19(18)22(28-27-21)26-16-8-10-17(11-9-16)33(24,30)31/h2-13H,1H3,(H,26,28)(H2,24,30,31)/f/h26H,24H2

InChI_3D 1S/C23H18N6O3S/c1-14-6-7-15(12-20(14)23-29-25-13-32-23)21-18-4-2-3-5-19(18)22(28-27-21)26-16-8-10-17(11-9-16)33(24,30)31/h2-13H,1H3,(H,26,28)(H2,24,30,31)

AuxInfo 1/1/N:23,1,2,3,4,6,5,7,8,9,10,11,12,17,15,18,19,13,14,16,20,21,22,28,24,29,25,26,27,30,31,32,33/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d3;d4s13;s5d11;s11;s6d16;s7d8;s9d10;s13s15;s14;s16;s17;d12;d20;d21s25;d22s24;;s18s21;;;s12s22;s19s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s28;s28;s29;/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;5.4109,5.4645,0;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;2.5885,5.2671,0;5.9089,4.5955,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2383,3.8517,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.428,5.2567,0;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;5.6152,5.9208,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;

Duplicates CHEMBL5185232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.sdf

Formula	C₂₃H₁₈N₆O₃S
MW	458.49
InChIKey	IPHUCMMLUXWXBN-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	5.9003
PSA	145.27
MR	123.77
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.23041
PM7_Total_Energy_ev	-5244.79772
PM7_Electronic_Energy_ev	-42923.31078
PM7_Dipole_Debye	8.11879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	445.24
PM7_COSMO_Volue_cubic_ang	500.02
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.78174965893588
OPENEYE_Name	4-[[4-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)c5nnco5)C
Canonical_SMILES	Cc1ccc(cc1c1ocnn1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H18N6O3S/c1-14-6-7-15(12-20(14)23-29-25-13-32-23)21-18-4-2-3-5-19(18)22(28-27-21)26-16-8-10-17(11-9-16)33(24,30)31/h2-13H,1H3,(H,26,28)(H2,24,30,31)/f/h26H,24H2
InChI_3D	1S/C23H18N6O3S/c1-14-6-7-15(12-20(14)23-29-25-13-32-23)21-18-4-2-3-5-19(18)22(28-27-21)26-16-8-10-17(11-9-16)33(24,30)31/h2-13H,1H3,(H,26,28)(H2,24,30,31)
AuxInfo	1/1/N:23,1,2,3,4,6,5,7,8,9,10,11,12,17,15,18,19,13,14,16,20,21,22,28,24,29,25,26,27,30,31,32,33/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d3;d4s13;s5d11;s11;s6d16;s7d8;s9d10;s13s15;s14;s16;s17;d12;d20;d21s25;d22s24;;s18s21;;;s12s22;s19s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s28;s28;s29;/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;5.4109,5.4645,0;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;2.5885,5.2671,0;5.9089,4.5955,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2383,3.8517,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.428,5.2567,0;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;5.6152,5.9208,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5185232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185232.sdf