CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195556_t0 (2538286)

Formula C₁₆H₉ClN₆O₃S₂

MW 432.86

InChIKey LWLDWCAPQJJDAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.9007

PSA 176.76

MR 107.061

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.48938

PM7_Total_Energy_ev -4704.19284

PM7_Electronic_Energy_ev -38321.02613

PM7_Dipole_Debye 6.34525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -2.01

PM7_COSMO_Area_square_ang 329.65

PM7_COSMO_Volue_cubic_ang 448.41

PM7_Electron_Affinity_ev 2.01

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -5.6405

PM7_Electronigativity_ev 5.6405

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 4.3816609626773175

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

SMILES c1cc(cnc1)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl

Canonical_SMILES Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1cccnc1

InChI 1/C16H9ClN6O3S2/c17-9-4-12-14(13(5-9)23(25)26)28-16(19-15(12)24)27-8-10-7-22(21-20-10)11-2-1-3-18-6-11/h1-7H,8H2

InChI_3D 1S/C16H10ClN6O3S2/c17-9-4-12-14(13(5-9)23(25)26)28-16(19-15(12)24)27-8-10-7-22(21-20-10)11-2-1-3-18-6-11/h1-7H,8H2,(H,25,26)

AuxInfo 1/0/N:1,2,5,3,4,6,7,16,12,13,9,8,10,11,14,15,28,17,20,18,19,21,22,24,23,25,27,26/E:(25,26)/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCNNNNNN+O-OOSSClHHHHHHHHH/rB:d1;;;s1;;;d3;s2d6;s4;s8d10;s3d4;d7;s8;;s13;d5s6;s13;d18;s14d15;s7s9s19;s10;s22;d14;d22;s11s15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;/rC:1.6561,6.5552,0;2.25,5.7506,0;.8679,-.4977,0;0,1.0056,0;2.0607,7.4754,0;3.649,6.777,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;3.0592,7.591,0;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;-.8653,-.5013,0;1.1592,6.5,0;2.0487,5.2929,0;.8677,-.9977,0;-.4337,1.2543,0;1.7638,7.8777,0;4.1461,6.8301,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5195556_t0;CHEMBL5195556_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.sdf

Formula	C₁₆H₉ClN₆O₃S₂
MW	432.86
InChIKey	LWLDWCAPQJJDAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.9007
PSA	176.76
MR	107.061
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.48938
PM7_Total_Energy_ev	-4704.19284
PM7_Electronic_Energy_ev	-38321.02613
PM7_Dipole_Debye	6.34525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-2.01
PM7_COSMO_Area_square_ang	329.65
PM7_COSMO_Volue_cubic_ang	448.41
PM7_Electron_Affinity_ev	2.01
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-5.6405
PM7_Electronigativity_ev	5.6405
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	4.3816609626773175
OPENEYE_Name	6-chloro-8-nitro-2-[[1-(3-pyridyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazin-4-one
SMILES	c1cc(cnc1)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1cccnc1
InChI	1/C16H9ClN6O3S2/c17-9-4-12-14(13(5-9)23(25)26)28-16(19-15(12)24)27-8-10-7-22(21-20-10)11-2-1-3-18-6-11/h1-7H,8H2
InChI_3D	1S/C16H10ClN6O3S2/c17-9-4-12-14(13(5-9)23(25)26)28-16(19-15(12)24)27-8-10-7-22(21-20-10)11-2-1-3-18-6-11/h1-7H,8H2,(H,25,26)
AuxInfo	1/0/N:1,2,5,3,4,6,7,16,12,13,9,8,10,11,14,15,28,17,20,18,19,21,22,24,23,25,27,26/E:(25,26)/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCNNNNNN+O-OOSSClHHHHHHHHH/rB:d1;;;s1;;;d3;s2d6;s4;s8d10;s3d4;d7;s8;;s13;d5s6;s13;d18;s14d15;s7s9s19;s10;s22;d14;d22;s11s15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;/rC:1.6561,6.5552,0;2.25,5.7506,0;.8679,-.4977,0;0,1.0056,0;2.0607,7.4754,0;3.649,6.777,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;3.0592,7.591,0;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;-.8653,-.5013,0;1.1592,6.5,0;2.0487,5.2929,0;.8677,-.9977,0;-.4337,1.2543,0;1.7638,7.8777,0;4.1461,6.8301,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5195556_t0;CHEMBL5195556_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195556_t0.sdf