CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195938 (2538689)

Formula C₂₀H₁₅FN₄O₄S₂

MW 458.48

InChIKey BFJVNKZLYWKDRZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

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 3.91

logP 5.8856

PSA 157.04

MR 117.436

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.89238

PM7_Total_Energy_ev -5403.0408

PM7_Electronic_Energy_ev -40815.6294

PM7_Dipole_Debye 10.45745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 414.16

PM7_COSMO_Volue_cubic_ang 492.88

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.4382241472658364

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

SMILES c1ccc(c(c1)F)S(=O)(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1F

InChI 1/C20H15FN4O4S2/c21-15-3-1-2-4-18(15)31(28,29)25-13-7-5-12(6-8-13)22-19(27)24-20-23-16-10-9-14(26)11-17(16)30-20/h1-11,25-26H,(H2,22,23,24,27)/f/h22,24H

InChI_3D 1S/C20H15FN4O4S2/c21-15-3-1-2-4-18(15)31(28,29)25-13-7-5-12(6-8-13)22-19(27)24-20-23-16-10-9-14(26)11-17(16)30-20/h1-11,25-26H,(H2,22,23,24,27)

AuxInfo 1/1/N:1,2,9,10,4,5,6,7,8,3,11,13,14,15,16,12,17,18,20,19,29,22,21,24,23,28,25,26,27,30,31/E:(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;s2;;s3;s4d5;s6d7;s8d11;d9;s11d12;d10s16;;;s12d19;s13s20;s14;s19s20;d20;;;s15;s16;s17s19;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s24;s28;/rC:6.1603,8.9642,0;7.1603,8.9672,0;.868,-.4978,0;5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;;5.6578,8.0996,0;7.663,8.0967,0;.868,1.5138,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;0,1.0058,0;6.1605,7.2291,0;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;5.658,6.3645,0;2.6938,1.3169,0;7.6657,6.3572,0;5.9103,9.3972,0;7.4097,9.4006,0;.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;5.1578,8.1003,0;8.163,8.0982,0;.868,2.0138,0;6.0358,.9355,0;8.6657,5.4913,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5195938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.sdf

Formula	C₂₀H₁₅FN₄O₄S₂
MW	458.48
InChIKey	BFJVNKZLYWKDRZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
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	3.91
logP	5.8856
PSA	157.04
MR	117.436
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.89238
PM7_Total_Energy_ev	-5403.0408
PM7_Electronic_Energy_ev	-40815.6294
PM7_Dipole_Debye	10.45745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	414.16
PM7_COSMO_Volue_cubic_ang	492.88
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.4382241472658364
OPENEYE_Name	1-[4-[(2-fluorophenyl)sulfonylamino]phenyl]-3-(6-hydroxy-1,3-benzothiazol-2-yl)urea
SMILES	c1ccc(c(c1)F)S(=O)(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1F
InChI	1/C20H15FN4O4S2/c21-15-3-1-2-4-18(15)31(28,29)25-13-7-5-12(6-8-13)22-19(27)24-20-23-16-10-9-14(26)11-17(16)30-20/h1-11,25-26H,(H2,22,23,24,27)/f/h22,24H
InChI_3D	1S/C20H15FN4O4S2/c21-15-3-1-2-4-18(15)31(28,29)25-13-7-5-12(6-8-13)22-19(27)24-20-23-16-10-9-14(26)11-17(16)30-20/h1-11,25-26H,(H2,22,23,24,27)
AuxInfo	1/1/N:1,2,9,10,4,5,6,7,8,3,11,13,14,15,16,12,17,18,20,19,29,22,21,24,23,28,25,26,27,30,31/E:(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;s1;s2;;s3;s4d5;s6d7;s8d11;d9;s11d12;d10s16;;;s12d19;s13s20;s14;s19s20;d20;;;s15;s16;s17s19;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s24;s28;/rC:6.1603,8.9642,0;7.1603,8.9672,0;.868,-.4978,0;5.7831,3.0991,0;7.2857,2.2317,0;6.2857,3.9697,0;7.7883,3.1022,0;;5.6578,8.0996,0;7.663,8.0967,0;.868,1.5138,0;1.736,-.0012,0;6.2857,2.2345,0;7.2908,3.9756,0;0,1.0058,0;6.1605,7.2291,0;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;5.658,6.3645,0;2.6938,1.3169,0;7.6657,6.3572,0;5.9103,9.3972,0;7.4097,9.4006,0;.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;5.1578,8.1003,0;8.163,8.0982,0;.868,2.0138,0;6.0358,.9355,0;8.6657,5.4913,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5195938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195938.sdf