CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197467_t1 (2540341)

Formula C₁₈H₉ClN₅O₆S₂

MW 490.87

InChIKey VMOBLJIIGNYCJP-AWPFIIAKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 4.0181

PSA 217.56

MR 119.829

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.06156

PM7_Total_Energy_ev -5652.73856

PM7_Electronic_Energy_ev -48038.20914

PM7_Dipole_Debye 16.55086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.012

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 357.31

PM7_COSMO_Volue_cubic_ang 495.55

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 6.012

PM7_Energy_Gap_ev 6.024

PM7_Global_Hardness_ev 3.012

PM7_Global_Softness_ev 0.33200531208499334

PM7_Chemical_Potential_ev -3

PM7_Electronigativity_ev 3

PM7_Back_Donation_Energy_ev -0.753

PM7_Electrophilicity_ev 1.4940239043824701

OPENEYE_Name 4-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]-2-hydroxy-benzoate

SMILES c1cc(cc(c1C(=O)[O-])O)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)N(=O)=O)Cl

Canonical_SMILES Clc1cc2c(=O)nc(sc2c(c1)N(=O)=O)SCc1nnn(c1)c1ccc(c(c1)O)C(=O)O

InChI 1/C18H10ClN5O6S2/c19-8-3-12-15(13(4-8)24(29)30)32-18(20-16(12)26)31-7-9-6-23(22-21-9)10-1-2-11(17(27)28)14(25)5-10/h1-6,25H,7H2,(H,27,28)/p-1/fC18H9ClN5O6S2/q-1

InChI_3D 1S/C18H10ClN5O6S2/c19-8-3-12-15(13(4-8)24(29)30)32-18(20-16(12)26)31-7-9-6-23(22-21-9)10-1-2-11(17(27)28)14(25)5-10/h1-6,25H,7H2,(H,27,28)

AuxInfo 1/1/N:2,1,3,5,4,6,18,13,14,9,8,7,10,11,12,15,17,16,32,21,19,20,22,23,28,25,26,29,24,27,31,30/E:(27,28)(29,30)/F:m/E:m/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-SSClHHHHHHHHH/rB:d1;;;;;d3;s1;s2d4;s5;s4d8;s7d10;s3d5;d6;s7;;s8;s14;s14;d19;s15d16;s6s9s20;s10;d23;d15;d17;d23;s11;s17;s12s16;s16s18;s13;s1;s2;s3;s4;s5;s6;s18;s18;s28;/rC:1.6561,6.5552,0;2.25,5.7506,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;2.0607,7.4754,0;3.2443,5.8569,0;.8679,1.5135,0;3.0592,7.591,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;1.4669,8.28,0;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;1.8667,9.1966,0;1.7339,3.0135,0;3.4617,8.5064,0;.4731,8.1679,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;1.1592,6.5,0;2.0487,5.2929,0;.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;3.166,8.9095,0;

Duplicates CHEMBL5197467_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.sdf

Formula	C₁₈H₉ClN₅O₆S₂
MW	490.87
InChIKey	VMOBLJIIGNYCJP-AWPFIIAKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	4.0181
PSA	217.56
MR	119.829
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.06156
PM7_Total_Energy_ev	-5652.73856
PM7_Electronic_Energy_ev	-48038.20914
PM7_Dipole_Debye	16.55086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.012
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	357.31
PM7_COSMO_Volue_cubic_ang	495.55
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	6.012
PM7_Energy_Gap_ev	6.024
PM7_Global_Hardness_ev	3.012
PM7_Global_Softness_ev	0.33200531208499334
PM7_Chemical_Potential_ev	-3
PM7_Electronigativity_ev	3
PM7_Back_Donation_Energy_ev	-0.753
PM7_Electrophilicity_ev	1.4940239043824701
OPENEYE_Name	4-[4-[(6-chloro-8-nitro-4-oxo-1,3-benzothiazin-2-yl)sulfanylmethyl]triazol-1-yl]-2-hydroxy-benzoate
SMILES	c1cc(cc(c1C(=O)[O-])O)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)N(=O)=O)Cl
Canonical_SMILES	Clc1cc2c(=O)nc(sc2c(c1)N(=O)=O)SCc1nnn(c1)c1ccc(c(c1)O)C(=O)O
InChI	1/C18H10ClN5O6S2/c19-8-3-12-15(13(4-8)24(29)30)32-18(20-16(12)26)31-7-9-6-23(22-21-9)10-1-2-11(17(27)28)14(25)5-10/h1-6,25H,7H2,(H,27,28)/p-1/fC18H9ClN5O6S2/q-1
InChI_3D	1S/C18H10ClN5O6S2/c19-8-3-12-15(13(4-8)24(29)30)32-18(20-16(12)26)31-7-9-6-23(22-21-9)10-1-2-11(17(27)28)14(25)5-10/h1-6,25H,7H2,(H,27,28)
AuxInfo	1/1/N:2,1,3,5,4,6,18,13,14,9,8,7,10,11,12,15,17,16,32,21,19,20,22,23,28,25,26,29,24,27,31,30/E:(27,28)(29,30)/F:m/E:m/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOOOO-SSClHHHHHHHHH/rB:d1;;;;;d3;s1;s2d4;s5;s4d8;s7d10;s3d5;d6;s7;;s8;s14;s14;d19;s15d16;s6s9s20;s10;d23;d15;d17;d23;s11;s17;s12s16;s16s18;s13;s1;s2;s3;s4;s5;s6;s18;s18;s28;/rC:1.6561,6.5552,0;2.25,5.7506,0;.8679,-.4977,0;3.649,6.777,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;2.0607,7.4754,0;3.2443,5.8569,0;.8679,1.5135,0;3.0592,7.591,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;1.4669,8.28,0;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;1.8667,9.1966,0;1.7339,3.0135,0;3.4617,8.5064,0;.4731,8.1679,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;1.1592,6.5,0;2.0487,5.2929,0;.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;3.166,8.9095,0;
Duplicates	CHEMBL5197467_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197467_t1.sdf