CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191614 (2533950)

Formula C₂₀H₁₆N₄O₄S₂

MW 440.49

InChIKey BYAOBJWIKKKPMG-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.7465

PSA 157.04

MR 117.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.74095

PM7_Total_Energy_ev -4950.90166

PM7_Electronic_Energy_ev -37886.84899

PM7_Dipole_Debye 11.03673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 411.27

PM7_COSMO_Volue_cubic_ang 478.69

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.452294323379069

OPENEYE_Name 1-[4-(benzenesulfonamido)phenyl]-3-(6-hydroxy-1,3-benzothiazol-2-yl)urea

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C20H16N4O4S2/c25-15-10-11-17-18(12-15)29-20(22-17)23-19(26)21-13-6-8-14(9-7-13)24-30(27,28)16-4-2-1-3-5-16/h1-12,24-25H,(H2,21,22,23,26)/f/h21,23H

InChI_3D 1S/C20H16N4O4S2/c25-15-10-11-17-18(12-15)29-20(22-17)23-19(26)21-13-6-8-14(9-7-13)24-30(27,28)16-4-2-1-3-5-16/h1-12,24-25H,(H2,21,22,23,26)

AuxInfo 1/1/N:1,2,3,10,11,5,6,7,8,9,4,12,14,15,16,18,13,17,20,19,22,21,24,23,28,25,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(27,28)/F:m/E:m/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s9d12;s12d13;d10s11;;;s13d19;s14s20;s15;s19s20;d20;;;s16;s17s19;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s28;/rC:6.1603,8.9642,0;7.1603,8.9672,0;5.6578,8.0996,0;.868,-.4978,0;5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;;7.663,8.0967,0;6.1605,7.2291,0;.868,1.5138,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;0,1.0058,0;1.736,1.0058,0;7.1656,7.2232,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7857,1.3685,0;8.1657,5.4912,0;4.2858,.5024,0;4.2857,2.2344,0;8.5317,6.8573,0;6.7997,5.8572,0;-.8675,1.5032,0;2.6938,1.3169,0;7.6657,6.3572,0;5.9103,9.3972,0;7.4097,9.4006,0;5.1578,8.1003,0;.8677,-.9978,0;5.2831,3.0983,0;7.5351,1.7983,0;6.0344,4.4019,0;8.2883,3.1008,0;-.4327,-.2506,0;8.163,8.0982,0;5.9092,6.7968,0;.868,2.0138,0;6.0358,.9355,0;8.6657,5.4913,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5191614

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.sdf

Formula	C₂₀H₁₆N₄O₄S₂
MW	440.49
InChIKey	BYAOBJWIKKKPMG-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.7465
PSA	157.04
MR	117.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.74095
PM7_Total_Energy_ev	-4950.90166
PM7_Electronic_Energy_ev	-37886.84899
PM7_Dipole_Debye	11.03673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	411.27
PM7_COSMO_Volue_cubic_ang	478.69
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.452294323379069
OPENEYE_Name	1-[4-(benzenesulfonamido)phenyl]-3-(6-hydroxy-1,3-benzothiazol-2-yl)urea
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C20H16N4O4S2/c25-15-10-11-17-18(12-15)29-20(22-17)23-19(26)21-13-6-8-14(9-7-13)24-30(27,28)16-4-2-1-3-5-16/h1-12,24-25H,(H2,21,22,23,26)/f/h21,23H
InChI_3D	1S/C20H16N4O4S2/c25-15-10-11-17-18(12-15)29-20(22-17)23-19(26)21-13-6-8-14(9-7-13)24-30(27,28)16-4-2-1-3-5-16/h1-12,24-25H,(H2,21,22,23,26)
AuxInfo	1/1/N:1,2,3,10,11,5,6,7,8,9,4,12,14,15,16,18,13,17,20,19,22,21,24,23,28,25,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(27,28)/F:m/E:m/CRV:30.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s9d12;s12d13;d10s11;;;s13d19;s14s20;s15;s19s20;d20;;;s16;s17s19;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s28;/rC:6.1603,8.9642,0;7.1603,8.9672,0;5.6578,8.0996,0;.868,-.4978,0;5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;;7.663,8.0967,0;6.1605,7.2291,0;.868,1.5138,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;0,1.0058,0;1.736,1.0058,0;7.1656,7.2232,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7857,1.3685,0;8.1657,5.4912,0;4.2858,.5024,0;4.2857,2.2344,0;8.5317,6.8573,0;6.7997,5.8572,0;-.8675,1.5032,0;2.6938,1.3169,0;7.6657,6.3572,0;5.9103,9.3972,0;7.4097,9.4006,0;5.1578,8.1003,0;.8677,-.9978,0;5.2831,3.0983,0;7.5351,1.7983,0;6.0344,4.4019,0;8.2883,3.1008,0;-.4327,-.2506,0;8.163,8.0982,0;5.9092,6.7968,0;.868,2.0138,0;6.0358,.9355,0;8.6657,5.4913,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5191614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191614.sdf