CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198506_t0 (2541426)

Formula C₂₁H₁₂ClN₅O₃S₂

MW 481.93

InChIKey SXIZHHBFJHNCGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 49

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 3.56

logP 5.6589

PSA 163.87

MR 126.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.98201

PM7_Total_Energy_ev -5172.74665

PM7_Electronic_Energy_ev -45837.47715

PM7_Dipole_Debye 5.88959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.954

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 514.19

PM7_Electron_Affinity_ev 1.954

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -5.5735

PM7_Electronigativity_ev 5.5735

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 4.291186938803702

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

SMILES c1ccc2cc(ccc2c1)n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl

Canonical_SMILES Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc2c(c1)cccc2

InChI 1/C21H12ClN5O3S2/c22-14-8-17-19(18(9-14)27(29)30)32-21(23-20(17)28)31-11-15-10-26(25-24-15)16-6-5-12-3-1-2-4-13(12)7-16/h1-10H,11H2

InChI_3D 1S/C21H13ClN5O3S2/c22-14-8-17-19(18(9-14)27(29)30)32-21(23-20(17)28)31-11-15-10-26(25-24-15)16-6-5-12-3-1-2-4-13(12)7-16/h1-10H,11H2,(H,29,30)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,21,11,12,17,18,14,13,15,16,19,20,32,24,22,23,25,26,28,27,29,31,30/E:(29,30)/CRV:27.5/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;s6d7;s9;s13d15;s8d9;d10;s13;;s18;s18;d22;s19d20;s10s14s23;s15;s26;d19;d26;s16s20;s20s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;/rC:1.8692,9.202,0;2.8691,9.31,0;1.4675,8.2857,0;3.4672,8.5017,0;1.6529,6.5597,0;2.2446,5.7476,0;3.6522,6.7783,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;2.0558,7.475,0;3.0555,7.5843,0;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;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;1.5736,9.6053,0;3.0698,9.768,0;.9704,8.2322,0;3.9643,8.5554,0;1.1557,6.5061,0;2.0425,5.2902,0;4.1492,6.8333,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5198506_t0;CHEMBL5198506_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.sdf

Formula	C₂₁H₁₂ClN₅O₃S₂
MW	481.93
InChIKey	SXIZHHBFJHNCGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	49
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	3.56
logP	5.6589
PSA	163.87
MR	126.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.98201
PM7_Total_Energy_ev	-5172.74665
PM7_Electronic_Energy_ev	-45837.47715
PM7_Dipole_Debye	5.88959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.954
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	514.19
PM7_Electron_Affinity_ev	1.954
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-5.5735
PM7_Electronigativity_ev	5.5735
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	4.291186938803702
OPENEYE_Name	6-chloro-2-[[1-(2-naphthyl)triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1ccc2cc(ccc2c1)n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl
Canonical_SMILES	Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc2c(c1)cccc2
InChI	1/C21H12ClN5O3S2/c22-14-8-17-19(18(9-14)27(29)30)32-21(23-20(17)28)31-11-15-10-26(25-24-15)16-6-5-12-3-1-2-4-13(12)7-16/h1-10H,11H2
InChI_3D	1S/C21H13ClN5O3S2/c22-14-8-17-19(18(9-14)27(29)30)32-21(23-20(17)28)31-11-15-10-26(25-24-15)16-6-5-12-3-1-2-4-13(12)7-16/h1-10H,11H2,(H,29,30)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,21,11,12,17,18,14,13,15,16,19,20,32,24,22,23,25,26,28,27,29,31,30/E:(29,30)/CRV:27.5/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;s6d7;s9;s13d15;s8d9;d10;s13;;s18;s18;d22;s19d20;s10s14s23;s15;s26;d19;d26;s16s20;s20s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;/rC:1.8692,9.202,0;2.8691,9.31,0;1.4675,8.2857,0;3.4672,8.5017,0;1.6529,6.5597,0;2.2446,5.7476,0;3.6522,6.7783,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;2.0558,7.475,0;3.0555,7.5843,0;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;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;1.5736,9.6053,0;3.0698,9.768,0;.9704,8.2322,0;3.9643,8.5554,0;1.1557,6.5061,0;2.0425,5.2902,0;4.1492,6.8333,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5198506_t0;CHEMBL5198506_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198506_t0.sdf