CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186849_t0 (2528719)

Formula C₁₇H₉Cl₂N₅O₃S₂

MW 466.32

InChIKey SEPVVOCLNVDQBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

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 3.13

logP 5.1591

PSA 163.87

MR 114.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.47035

PM7_Total_Energy_ev -4908.08222

PM7_Electronic_Energy_ev -40375.89723

PM7_Dipole_Debye 4.66831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -2.005

PM7_COSMO_Area_square_ang 351.09

PM7_COSMO_Volue_cubic_ang 478.59

PM7_Electron_Affinity_ev 2.005

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 4.372854066161268

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

SMILES c1cc(ccc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl

Canonical_SMILES Clc1ccc(cc1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C17H9Cl2N5O3S2/c18-9-1-3-12(4-2-9)23-7-11(21-22-23)8-28-17-20-16(25)13-5-10(19)6-14(24(26)27)15(13)29-17/h1-7H,8H2

InChI_3D 1S/C17H10Cl2N5O3S2/c18-9-1-3-12(4-2-9)23-7-11(21-22-23)8-28-17-20-16(25)13-5-10(19)6-14(24(26)27)15(13)29-17/h1-7H,8H2,(H,26,27)

AuxInfo 1/0/N:3,4,1,2,5,6,7,17,12,13,14,9,8,10,11,15,16,28,29,20,18,19,21,22,24,23,25,27,26/E:(1,2)(3,4)(26,27)/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClClHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;s14;s14;d18;s15d16;s7s9s19;s10;s22;d15;d22;s11s16;s16s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:2.2504,5.7463,0;3.6509,6.7705,0;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;1.7358,1.0056,0;2.0575,7.4796,0;;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;2.6012,1.5123,0;4.3394,1.5082,0;1.4672,8.2867,0;-.8653,-.5013,0;2.0492,5.2886,0;4.148,6.8237,0;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 CHEMBL5186849_t0;CHEMBL5186849_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.sdf

Formula	C₁₇H₉Cl₂N₅O₃S₂
MW	466.32
InChIKey	SEPVVOCLNVDQBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
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	3.13
logP	5.1591
PSA	163.87
MR	114.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.47035
PM7_Total_Energy_ev	-4908.08222
PM7_Electronic_Energy_ev	-40375.89723
PM7_Dipole_Debye	4.66831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-2.005
PM7_COSMO_Area_square_ang	351.09
PM7_COSMO_Volue_cubic_ang	478.59
PM7_Electron_Affinity_ev	2.005
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	4.372854066161268
OPENEYE_Name	6-chloro-2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C17H9Cl2N5O3S2/c18-9-1-3-12(4-2-9)23-7-11(21-22-23)8-28-17-20-16(25)13-5-10(19)6-14(24(26)27)15(13)29-17/h1-7H,8H2
InChI_3D	1S/C17H10Cl2N5O3S2/c18-9-1-3-12(4-2-9)23-7-11(21-22-23)8-28-17-20-16(25)13-5-10(19)6-14(24(26)27)15(13)29-17/h1-7H,8H2,(H,26,27)
AuxInfo	1/0/N:3,4,1,2,5,6,7,17,12,13,14,9,8,10,11,15,16,28,29,20,18,19,21,22,24,23,25,27,26/E:(1,2)(3,4)(26,27)/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClClHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s6;s8d10;s3d4;s5d6;d7;s8;;s14;s14;d18;s15d16;s7s9s19;s10;s22;d15;d22;s11s16;s16s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;/rC:2.2504,5.7463,0;3.6509,6.7705,0;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;1.7358,1.0056,0;2.0575,7.4796,0;;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;2.6012,1.5123,0;4.3394,1.5082,0;1.4672,8.2867,0;-.8653,-.5013,0;2.0492,5.2886,0;4.148,6.8237,0;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	CHEMBL5186849_t0;CHEMBL5186849_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186849_t0.sdf