CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107206 (7665)

Formula C₂₁H₁₆N₂O₃S₂

MW 408.49

InChIKey BXGIZDNJLISTLA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 6.6365

PSA 108.82

MR 113.134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.00786

PM7_Total_Energy_ev -4404.27051

PM7_Electronic_Energy_ev -35351.18731

PM7_Dipole_Debye 4.90715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 383.96

PM7_COSMO_Volue_cubic_ang 468.19

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.260709194018502

OPENEYE_Name (~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-(2-furyl)ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccco3)c4ccccc4

Canonical_SMILES O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccco1

InChI 1/C21H16N2O3S2/c24-28(25,15-13-18-12-7-14-26-18)23-21-22-19(16-8-3-1-4-9-16)20(27-21)17-10-5-2-6-11-17/h1-15H,(H,22,23)/f/h23H

InChI_3D 1S/C21H16N2O3S2/c24-28(25,15-13-18-12-7-14-26-18)23-21-22-19(16-8-3-1-4-9-16)20(27-21)17-10-5-2-6-11-17/h1-15H,(H,22,23)/b15-13+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,18,16,17,19,22,23,24,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;s14;s15d16;d12;;s18;w20;s16d19;s19;;;s13s18;s17s19;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;1.9822,6.4766,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4815,5.6093,0;2.9597,6.2662,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;2.1499,4.8634,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;3.0678,5.2717,0;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;1.7794,6.9336,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9842,5.5576,0;3.3311,6.601,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL107206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.sdf

Formula	C₂₁H₁₆N₂O₃S₂
MW	408.49
InChIKey	BXGIZDNJLISTLA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	6.6365
PSA	108.82
MR	113.134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.00786
PM7_Total_Energy_ev	-4404.27051
PM7_Electronic_Energy_ev	-35351.18731
PM7_Dipole_Debye	4.90715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	383.96
PM7_COSMO_Volue_cubic_ang	468.19
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.260709194018502
OPENEYE_Name	(~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-(2-furyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccco3)c4ccccc4
Canonical_SMILES	O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccco1
InChI	1/C21H16N2O3S2/c24-28(25,15-13-18-12-7-14-26-18)23-21-22-19(16-8-3-1-4-9-16)20(27-21)17-10-5-2-6-11-17/h1-15H,(H,22,23)/f/h23H
InChI_3D	1S/C21H16N2O3S2/c24-28(25,15-13-18-12-7-14-26-18)23-21-22-19(16-8-3-1-4-9-16)20(27-21)17-10-5-2-6-11-17/h1-15H,(H,22,23)/b15-13+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,18,16,17,19,22,23,24,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;s14;s15d16;d12;;s18;w20;s16d19;s19;;;s13s18;s17s19;s21s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;1.9822,6.4766,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4815,5.6093,0;2.9597,6.2662,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;2.1499,4.8634,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;3.0678,5.2717,0;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;1.7794,6.9336,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9842,5.5576,0;3.3311,6.601,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL107206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107206.sdf