CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193230_t0 (2535707)

Formula C₂₀H₁₀ClN₅O₅S₂

MW 499.9

InChIKey STEOZTBJGMHKHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.6121

PSA 194.08

MR 125.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.94827

PM7_Total_Energy_ev -5613.15192

PM7_Electronic_Energy_ev -48605.56131

PM7_Dipole_Debye 4.83043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -2.131

PM7_COSMO_Area_square_ang 374.87

PM7_COSMO_Volue_cubic_ang 515.63

PM7_Electron_Affinity_ev 2.131

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -5.7505

PM7_Electronigativity_ev 5.7505

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 4.5680688285674815

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

SMILES c1cc2c(cc1n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl)ccc(=O)o2

Canonical_SMILES Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc2c(c1)ccc(=O)o2

InChI 1/C20H10ClN5O5S2/c21-11-6-14-18(15(7-11)26(29)30)33-20(22-19(14)28)32-9-12-8-25(24-23-12)13-2-3-16-10(5-13)1-4-17(27)31-16/h1-8H,9H2

InChI_3D 1S/C20H11ClN5O5S2/c21-11-6-14-18(15(7-11)26(29)30)33-20(22-19(14)28)32-9-12-8-25(24-23-12)13-2-3-16-10(5-13)1-4-17(27)31-16/h1-8H,9H2,(H,29,30)

AuxInfo 1/0/N:15,1,2,16,3,4,5,6,20,7,13,14,9,8,10,11,18,12,17,19,33,23,21,22,24,25,28,27,26,29,30,32,31/E:(29,30)/CRV:26.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSSClHHHHHHHHHH/rB:d1;;;;;s3;d4;s1d3;s5;s2d7;s8d10;s4d5;d6;s7;d15;s8;s16;;s14;s14;d21;s17d19;s6s9s22;s10;s25;d17;d18;d25;s11s18;s12s19;s19s20;s13;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;/rC:2.2443,5.75,0;1.6469,6.5591,0;3.6471,6.7728,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;3.0611,7.5832,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0598,7.4776,0;1.7358,1.0056,0;;4.3387,3.5082,0;3.4682,8.4982,0;2.8787,9.3137,0;2.6038,-.4989,0;1.8772,9.208,0;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;1.29,10.0174,0;1.7339,3.0135,0;1.4653,8.2868,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0431,5.2923,0;1.1498,6.5059,0;4.1443,6.8257,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;3.9655,8.5499,0;3.0825,9.7703,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5193230_t0;CHEMBL5193230_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.sdf

Formula	C₂₀H₁₀ClN₅O₅S₂
MW	499.9
InChIKey	STEOZTBJGMHKHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.6121
PSA	194.08
MR	125.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.94827
PM7_Total_Energy_ev	-5613.15192
PM7_Electronic_Energy_ev	-48605.56131
PM7_Dipole_Debye	4.83043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-2.131
PM7_COSMO_Area_square_ang	374.87
PM7_COSMO_Volue_cubic_ang	515.63
PM7_Electron_Affinity_ev	2.131
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-5.7505
PM7_Electronigativity_ev	5.7505
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	4.5680688285674815
OPENEYE_Name	6-chloro-8-nitro-2-[[1-(2-oxochromen-6-yl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazin-4-one
SMILES	c1cc2c(cc1n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl)ccc(=O)o2
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc2c(c1)ccc(=O)o2
InChI	1/C20H10ClN5O5S2/c21-11-6-14-18(15(7-11)26(29)30)33-20(22-19(14)28)32-9-12-8-25(24-23-12)13-2-3-16-10(5-13)1-4-17(27)31-16/h1-8H,9H2
InChI_3D	1S/C20H11ClN5O5S2/c21-11-6-14-18(15(7-11)26(29)30)33-20(22-19(14)28)32-9-12-8-25(24-23-12)13-2-3-16-10(5-13)1-4-17(27)31-16/h1-8H,9H2,(H,29,30)
AuxInfo	1/0/N:15,1,2,16,3,4,5,6,20,7,13,14,9,8,10,11,18,12,17,19,33,23,21,22,24,25,28,27,26,29,30,32,31/E:(29,30)/CRV:26.5/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSSClHHHHHHHHHH/rB:d1;;;;;s3;d4;s1d3;s5;s2d7;s8d10;s4d5;d6;s7;d15;s8;s16;;s14;s14;d21;s17d19;s6s9s22;s10;s25;d17;d18;d25;s11s18;s12s19;s19s20;s13;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;/rC:2.2443,5.75,0;1.6469,6.5591,0;3.6471,6.7728,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;3.0611,7.5832,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0598,7.4776,0;1.7358,1.0056,0;;4.3387,3.5082,0;3.4682,8.4982,0;2.8787,9.3137,0;2.6038,-.4989,0;1.8772,9.208,0;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;1.29,10.0174,0;1.7339,3.0135,0;1.4653,8.2868,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;2.0431,5.2923,0;1.1498,6.5059,0;4.1443,6.8257,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;3.9655,8.5499,0;3.0825,9.7703,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5193230_t0;CHEMBL5193230_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193230_t0.sdf