CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194088 (2536660)

Formula C₂₀H₂₀BrIN₄OS₂

MW 603.33

InChIKey JMEHNXLKCXYLRS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 6.21

logP 5.7278

PSA 110.41

MR 134.073

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.58652

PM7_Total_Energy_ev -4565.22612

PM7_Electronic_Energy_ev -40976.99396

PM7_Dipole_Debye 3.88563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 394.99

PM7_COSMO_Volue_cubic_ang 556.14

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.9268315317690483

OPENEYE_Name ~{N}-(4-bromo-2-iodo-phenyl)-2-[[4-methyl-5-(p-tolylmethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES c1cc(ccc1C)CSCc2nnc(n2C)SCC(=O)Nc3ccc(cc3I)Br

Canonical_SMILES O=C(Nc1ccc(cc1I)Br)CSc1nnc(n1C)CSCc1ccc(cc1)C

InChI 1/C20H20BrIN4OS2/c1-13-3-5-14(6-4-13)10-28-11-18-24-25-20(26(18)2)29-12-19(27)23-17-8-7-15(21)9-16(17)22/h3-9H,10-12H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C20H20BrIN4OS2/c1-13-3-5-14(6-4-13)10-28-11-18-24-25-20(26(18)2)29-12-19(27)23-17-8-7-15(21)9-16(17)22/h3-9H,10-12H2,1-2H3,(H,23,27)

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,7,18,19,20,8,9,11,12,10,13,15,14,28,29,24,21,22,23,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOSSBrIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;;s8;;s9;s13;s15;d13;d14s21;s13s14s17;s10s15;d15;s14s20;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.5326,-4.973,0;3.9375,-3.9549,0;1.9427,-4.1591,0;3.3476,-3.1409,0;-5.2347,-1.4129,0;-5.9776,-2.0823,0;-4.8198,-3.3747,0;3.527,-4.8668,0;2.3472,-3.2389,0;-4.2795,-1.7259,0;-5.775,-3.0616,0;-4.0672,-2.7084,0;;-1.308,.9518,0;-3.7449,-.0784,0;4.1138,-5.6765,0;-1.5903,-.8082,0;1.7604,-2.4292,0;.5868,-.8097,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.5366,-1.0565,0;-4.6961,.2302,0;-2.2592,1.2604,0;1.1736,-1.6195,0;-6.5208,-3.7278,0;-3.1169,-3.0199,0;2.3293,-5.4298,0;4.4349,-3.9039,0;1.4456,-4.2122,0;3.5529,-2.685,0;-5.3381,-.9237,0;-6.4527,-1.9266,0;-4.7185,-3.8643,0;4.5186,-5.3831,0;3.7089,-5.9699,0;4.4072,-6.0814,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;1.3556,-2.7226,0;2.1653,-2.1358,0;.9917,-.5163,0;.1819,-1.1031,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.061,-1.2108,0;

Duplicates CHEMBL5194088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.sdf

Formula	C₂₀H₂₀BrIN₄OS₂
MW	603.33
InChIKey	JMEHNXLKCXYLRS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	6.21
logP	5.7278
PSA	110.41
MR	134.073
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.58652
PM7_Total_Energy_ev	-4565.22612
PM7_Electronic_Energy_ev	-40976.99396
PM7_Dipole_Debye	3.88563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	394.99
PM7_COSMO_Volue_cubic_ang	556.14
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.9268315317690483
OPENEYE_Name	~{N}-(4-bromo-2-iodo-phenyl)-2-[[4-methyl-5-(p-tolylmethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1C)CSCc2nnc(n2C)SCC(=O)Nc3ccc(cc3I)Br
Canonical_SMILES	O=C(Nc1ccc(cc1I)Br)CSc1nnc(n1C)CSCc1ccc(cc1)C
InChI	1/C20H20BrIN4OS2/c1-13-3-5-14(6-4-13)10-28-11-18-24-25-20(26(18)2)29-12-19(27)23-17-8-7-15(21)9-16(17)22/h3-9H,10-12H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C20H20BrIN4OS2/c1-13-3-5-14(6-4-13)10-28-11-18-24-25-20(26(18)2)29-12-19(27)23-17-8-7-15(21)9-16(17)22/h3-9H,10-12H2,1-2H3,(H,23,27)
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,7,18,19,20,8,9,11,12,10,13,15,14,28,29,24,21,22,23,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOSSBrIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;;s8;;s9;s13;s15;d13;d14s21;s13s14s17;s10s15;d15;s14s20;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.5326,-4.973,0;3.9375,-3.9549,0;1.9427,-4.1591,0;3.3476,-3.1409,0;-5.2347,-1.4129,0;-5.9776,-2.0823,0;-4.8198,-3.3747,0;3.527,-4.8668,0;2.3472,-3.2389,0;-4.2795,-1.7259,0;-5.775,-3.0616,0;-4.0672,-2.7084,0;;-1.308,.9518,0;-3.7449,-.0784,0;4.1138,-5.6765,0;-1.5903,-.8082,0;1.7604,-2.4292,0;.5868,-.8097,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.5366,-1.0565,0;-4.6961,.2302,0;-2.2592,1.2604,0;1.1736,-1.6195,0;-6.5208,-3.7278,0;-3.1169,-3.0199,0;2.3293,-5.4298,0;4.4349,-3.9039,0;1.4456,-4.2122,0;3.5529,-2.685,0;-5.3381,-.9237,0;-6.4527,-1.9266,0;-4.7185,-3.8643,0;4.5186,-5.3831,0;3.7089,-5.9699,0;4.4072,-6.0814,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;1.3556,-2.7226,0;2.1653,-2.1358,0;.9917,-.5163,0;.1819,-1.1031,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.061,-1.2108,0;
Duplicates	CHEMBL5194088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194088.sdf