CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185777_t0 (2527577)

Formula C₁₇H₈Cl₂FN₅O₃S₂

MW 484.31

InChIKey VQHBXROONJUVKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 5.2982

PSA 163.87

MR 114.234

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.6833

PM7_Total_Energy_ev -5360.1566

PM7_Electronic_Energy_ev -43189.86941

PM7_Dipole_Debye 3.59759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -2.048

PM7_COSMO_Area_square_ang 357.42

PM7_COSMO_Volue_cubic_ang 486.34

PM7_Electron_Affinity_ev 2.048

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 4.440387021217966

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

SMILES c1cc(c(cc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl)F

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

InChI 1/C17H8Cl2FN5O3S2/c18-8-3-11-15(14(4-8)25(27)28)30-17(21-16(11)26)29-7-9-6-24(23-22-9)10-1-2-13(20)12(19)5-10/h1-6H,7H2

InChI_3D 1S/C17H9Cl2FN5O3S2/c18-8-3-11-15(14(4-8)25(27)28)30-17(21-16(11)26)29-7-9-6-24(23-22-9)10-1-2-13(20)12(19)5-10/h1-6H,7H2,(H,27,28)

AuxInfo 1/0/N:1,2,3,5,4,6,17,12,14,8,7,13,10,9,11,15,16,29,30,26,20,18,19,21,22,24,23,25,28,27/E:(27,28)/CRV:25.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOFSSClClHHHHHHHH/rB:d1;;;;;d3;s1d4;s5;s2;s7d9;s3d5;s4d10;d6;s7;;s14;s14;d18;s15d16;s6s8s19;s9;s22;d15;d22;s10;s11s16;s16s17;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;/rC:2.25,5.7506,0;1.6561,6.5552,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0607,7.4754,0;1.7358,1.0056,0;;3.0592,7.591,0;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;1.4669,8.28,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.4617,8.5064,0;2.0487,5.2929,0;1.1592,6.5,0;.8677,-.9977,0;4.1461,6.8301,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5185777_t0;CHEMBL5185777_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.sdf

Formula	C₁₇H₈Cl₂FN₅O₃S₂
MW	484.31
InChIKey	VQHBXROONJUVKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	5.2982
PSA	163.87
MR	114.234
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.6833
PM7_Total_Energy_ev	-5360.1566
PM7_Electronic_Energy_ev	-43189.86941
PM7_Dipole_Debye	3.59759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-2.048
PM7_COSMO_Area_square_ang	357.42
PM7_COSMO_Volue_cubic_ang	486.34
PM7_Electron_Affinity_ev	2.048
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	4.440387021217966
OPENEYE_Name	6-chloro-2-[[1-(3-chloro-4-fluoro-phenyl)triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(c(cc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl)F
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(c(c1)Cl)F
InChI	1/C17H8Cl2FN5O3S2/c18-8-3-11-15(14(4-8)25(27)28)30-17(21-16(11)26)29-7-9-6-24(23-22-9)10-1-2-13(20)12(19)5-10/h1-6H,7H2
InChI_3D	1S/C17H9Cl2FN5O3S2/c18-8-3-11-15(14(4-8)25(27)28)30-17(21-16(11)26)29-7-9-6-24(23-22-9)10-1-2-13(20)12(19)5-10/h1-6H,7H2,(H,27,28)
AuxInfo	1/0/N:1,2,3,5,4,6,17,12,14,8,7,13,10,9,11,15,16,29,30,26,20,18,19,21,22,24,23,25,28,27/E:(27,28)/CRV:25.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOFSSClClHHHHHHHH/rB:d1;;;;;d3;s1d4;s5;s2;s7d9;s3d5;s4d10;d6;s7;;s14;s14;d18;s15d16;s6s8s19;s9;s22;d15;d22;s10;s11s16;s16s17;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;/rC:2.25,5.7506,0;1.6561,6.5552,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.0607,7.4754,0;1.7358,1.0056,0;;3.0592,7.591,0;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;1.4669,8.28,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.4617,8.5064,0;2.0487,5.2929,0;1.1592,6.5,0;.8677,-.9977,0;4.1461,6.8301,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5185777_t0;CHEMBL5185777_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185777_t0.sdf