CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191865_t0 (2534206)

Formula C₁₈H₁₁Cl₂N₅O₃S₂

MW 480.34

InChIKey YQNBPAXNIFQJRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

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 3.19

logP 5.2182

PSA 163.87

MR 118.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.63066

PM7_Total_Energy_ev -5058.3119

PM7_Electronic_Energy_ev -42942.91322

PM7_Dipole_Debye 4.44723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -1.954

PM7_COSMO_Area_square_ang 358.14

PM7_COSMO_Volue_cubic_ang 503.21

PM7_Electron_Affinity_ev 1.954

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 4.329723772471157

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

SMILES c1cc(ccc1Cn2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C18H11Cl2N5O3S2/c19-11-3-1-10(2-4-11)7-24-8-13(22-23-24)9-29-18-21-17(26)14-5-12(20)6-15(25(27)28)16(14)30-18/h1-6,8H,7,9H2

InChI_3D 1S/C18H12Cl2N5O3S2/c19-11-3-1-10(2-4-11)7-24-8-13(22-23-24)9-29-18-21-17(26)14-5-12(20)6-15(25(27)28)16(14)30-18/h1-6,8H,7,9H2,(H,27,28)

AuxInfo 1/0/N:1,2,3,4,5,6,17,7,18,9,12,13,14,8,10,11,15,16,29,30,21,19,20,22,23,25,24,26,28,27/E:(1,2)(3,4)(27,28)/CRV:25.5/rA:41nCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClClHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;s9;s14;s14;d19;s15d16;s7s17s20;s10;s23;d15;d23;s11s16;s16s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;/rC:1.6601,6.5535,0;3.0605,7.5777,0;1.0667,7.3648,0;2.4671,8.3891,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;2.654,6.664,0;.8679,1.5135,0;1.7358,1.0056,0;1.4672,8.2867,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;3.2443,5.8569,0;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;2.6012,1.5123,0;4.3394,1.5082,0;.8769,9.0939,0;-.8653,-.5013,0;1.4588,6.0958,0;3.5577,7.6308,0;.5698,7.3095,0;2.6704,8.8459,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;3.6479,6.152,0;2.8408,5.5617,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5191865_t0;CHEMBL5191865_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.sdf

Formula	C₁₈H₁₁Cl₂N₅O₃S₂
MW	480.34
InChIKey	YQNBPAXNIFQJRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
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	3.19
logP	5.2182
PSA	163.87
MR	118.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.63066
PM7_Total_Energy_ev	-5058.3119
PM7_Electronic_Energy_ev	-42942.91322
PM7_Dipole_Debye	4.44723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-1.954
PM7_COSMO_Area_square_ang	358.14
PM7_COSMO_Volue_cubic_ang	503.21
PM7_Electron_Affinity_ev	1.954
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	4.329723772471157
OPENEYE_Name	6-chloro-2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1Cn2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C18H11Cl2N5O3S2/c19-11-3-1-10(2-4-11)7-24-8-13(22-23-24)9-29-18-21-17(26)14-5-12(20)6-15(25(27)28)16(14)30-18/h1-6,8H,7,9H2
InChI_3D	1S/C18H12Cl2N5O3S2/c19-11-3-1-10(2-4-11)7-24-8-13(22-23-24)9-29-18-21-17(26)14-5-12(20)6-15(25(27)28)16(14)30-18/h1-6,8H,7,9H2,(H,27,28)
AuxInfo	1/0/N:1,2,3,4,5,6,17,7,18,9,12,13,14,8,10,11,15,16,29,30,21,19,20,22,23,25,24,26,28,27/E:(1,2)(3,4)(27,28)/CRV:25.5/rA:41nCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClClHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;s9;s14;s14;d19;s15d16;s7s17s20;s10;s23;d15;d23;s11s16;s16s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;/rC:1.6601,6.5535,0;3.0605,7.5777,0;1.0667,7.3648,0;2.4671,8.3891,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;2.654,6.664,0;.8679,1.5135,0;1.7358,1.0056,0;1.4672,8.2867,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;3.2443,5.8569,0;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;2.6012,1.5123,0;4.3394,1.5082,0;.8769,9.0939,0;-.8653,-.5013,0;1.4588,6.0958,0;3.5577,7.6308,0;.5698,7.3095,0;2.6704,8.8459,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;3.6479,6.152,0;2.8408,5.5617,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5191865_t0;CHEMBL5191865_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191865_t0.sdf