CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199695_t0 (2542684)

Formula C₂₃H₁₄ClN₅O₄S₂

MW 523.97

InChIKey UWGYXEWFELFZLG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4

logP 6.298

PSA 173.1

MR 135.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.50734

PM7_Total_Energy_ev -5740.24486

PM7_Electronic_Energy_ev -51484.91683

PM7_Dipole_Debye 6.62452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 418.31

PM7_COSMO_Volue_cubic_ang 563.71

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -5.53

PM7_Electronigativity_ev 5.53

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 4.214567254685777

OPENEYE_Name 6-chloro-8-nitro-2-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl

Canonical_SMILES Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(cc1)Oc1ccccc1

InChI 1/C23H14ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2

InChI_3D 1S/C23H15ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2,(H,31,32)

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,23,19,20,14,16,17,13,15,18,21,22,35,26,24,25,27,28,30,29,31,32,34,33/E:(2,3)(4,5)(6,7)(8,9)(31,32)/CRV:29.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s11;d6s7;s8d9;s13d15;s10d11;d12;s13;;s20;s20;d24;s21d22;s12s14s25;s15;s28;d21;d28;s16s17;s18s22;s22s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;/rC:2.9859,11.7268,0;3.5786,10.9214,0;1.9913,11.6221,0;2.2504,5.7463,0;3.6509,6.7705,0;3.1726,10.0018,0;1.5854,10.7025,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.174,9.8877,0;2.0575,7.4796,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;1.4672,8.2867,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.1878,12.1843,0;4.0756,10.9759,0;1.6968,12.0261,0;2.0492,5.2886,0;4.148,6.8237,0;3.469,9.5991,0;1.0881,10.6501,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5199695_t0;CHEMBL5199695_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.sdf

Formula	C₂₃H₁₄ClN₅O₄S₂
MW	523.97
InChIKey	UWGYXEWFELFZLG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4
logP	6.298
PSA	173.1
MR	135.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.50734
PM7_Total_Energy_ev	-5740.24486
PM7_Electronic_Energy_ev	-51484.91683
PM7_Dipole_Debye	6.62452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	418.31
PM7_COSMO_Volue_cubic_ang	563.71
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-5.53
PM7_Electronigativity_ev	5.53
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	4.214567254685777
OPENEYE_Name	6-chloro-8-nitro-2-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(cc1)Oc1ccccc1
InChI	1/C23H14ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2
InChI_3D	1S/C23H15ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2,(H,31,32)
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,23,19,20,14,16,17,13,15,18,21,22,35,26,24,25,27,28,30,29,31,32,34,33/E:(2,3)(4,5)(6,7)(8,9)(31,32)/CRV:29.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s11;d6s7;s8d9;s13d15;s10d11;d12;s13;;s20;s20;d24;s21d22;s12s14s25;s15;s28;d21;d28;s16s17;s18s22;s22s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;/rC:2.9859,11.7268,0;3.5786,10.9214,0;1.9913,11.6221,0;2.2504,5.7463,0;3.6509,6.7705,0;3.1726,10.0018,0;1.5854,10.7025,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.174,9.8877,0;2.0575,7.4796,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;1.4672,8.2867,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.1878,12.1843,0;4.0756,10.9759,0;1.6968,12.0261,0;2.0492,5.2886,0;4.148,6.8237,0;3.469,9.5991,0;1.0881,10.6501,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5199695_t0;CHEMBL5199695_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.sdf