CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196214_t0 (2538970)

Formula C₁₉H₁₄ClN₅O₃S₂

MW 459.92

InChIKey TXNAUPNBKCZSJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

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 3.11

logP 5.1225

PSA 163.87

MR 119.198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.26513

PM7_Total_Energy_ev -4954.79541

PM7_Electronic_Energy_ev -43344.70106

PM7_Dipole_Debye 6.1635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.881

PM7_COSMO_Area_square_ang 359.55

PM7_COSMO_Volue_cubic_ang 495.42

PM7_Electron_Affinity_ev 1.881

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -5.5065

PM7_Electronigativity_ev 5.5065

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 4.181704902772031

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

SMILES c1cc(c(cc1C)C)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl

Canonical_SMILES Cc1ccc(c(c1)C)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O

InChI 1/C19H14ClN5O3S2/c1-10-3-4-15(11(2)5-10)24-8-13(22-23-24)9-29-19-21-18(26)14-6-12(20)7-16(25(27)28)17(14)30-19/h3-8H,9H2,1-2H3

InChI_3D 1S/C19H15ClN5O3S2/c1-10-3-4-15(11(2)5-10)24-8-13(22-23-24)9-29-19-21-18(26)14-6-12(20)7-16(25(27)28)17(14)30-19/h3-8H,9H2,1-2H3,(H,27,28)

AuxInfo 1/0/N:17,18,1,2,4,3,5,6,19,8,9,13,14,7,10,11,12,15,16,30,22,20,21,23,24,26,25,27,29,28/E:(27,28)/CRV:25.5/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s4;s2d9;s5;s7d11;s3d5;d6;s7;;s8;s9;s14;s14;d20;s15d16;s6s10s21;s11;s24;d15;d24;s12s16;s16s19;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;/rC:9.421,3.7958,0;8.6097,3.2024,0;.8679,-.4977,0;8.3968,5.1962,0;0,1.0056,0;5.9276,3.3169,0;1.7371,0,0;9.3105,4.7897,0;7.5854,4.6028,0;7.6878,3.6029,0;.8679,1.5135,0;1.7358,1.0056,0;;5.3391,2.5085,0;2.6038,-.4989,0;3.4735,1.0079,0;10.1176,5.38,0;6.6718,5.0094,0;4.3391,2.5082,0;5.929,1.6992,0;6.8818,2.008,0;3.4748,.0023,0;6.8806,3.0125,0;.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;9.8787,3.5945,0;8.665,2.7055,0;.8677,-.9977,0;8.3437,5.6934,0;-.4337,1.2543,0;5.7721,3.7921,0;9.8225,5.7836,0;10.4128,4.9764,0;10.5212,5.6752,0;6.4685,4.5525,0;6.8751,5.4662,0;6.215,5.2126,0;3.8391,2.508,0;4.3389,3.0082,0;

Duplicates CHEMBL5196214_t0;CHEMBL5196214_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.sdf

Formula	C₁₉H₁₄ClN₅O₃S₂
MW	459.92
InChIKey	TXNAUPNBKCZSJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
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	3.11
logP	5.1225
PSA	163.87
MR	119.198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.26513
PM7_Total_Energy_ev	-4954.79541
PM7_Electronic_Energy_ev	-43344.70106
PM7_Dipole_Debye	6.1635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.881
PM7_COSMO_Area_square_ang	359.55
PM7_COSMO_Volue_cubic_ang	495.42
PM7_Electron_Affinity_ev	1.881
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-5.5065
PM7_Electronigativity_ev	5.5065
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	4.181704902772031
OPENEYE_Name	6-chloro-2-[[1-(2,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-8-nitro-1,3-benzothiazin-4-one
SMILES	c1cc(c(cc1C)C)n2cc(nn2)CSc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])Cl
Canonical_SMILES	Cc1ccc(c(c1)C)n1nnc(c1)CSc1nc(=O)c2c(s1)c(cc(c2)Cl)[N](=O)O
InChI	1/C19H14ClN5O3S2/c1-10-3-4-15(11(2)5-10)24-8-13(22-23-24)9-29-19-21-18(26)14-6-12(20)7-16(25(27)28)17(14)30-19/h3-8H,9H2,1-2H3
InChI_3D	1S/C19H15ClN5O3S2/c1-10-3-4-15(11(2)5-10)24-8-13(22-23-24)9-29-19-21-18(26)14-6-12(20)7-16(25(27)28)17(14)30-19/h3-8H,9H2,1-2H3,(H,27,28)
AuxInfo	1/0/N:17,18,1,2,4,3,5,6,19,8,9,13,14,7,10,11,12,15,16,30,22,20,21,23,24,26,25,27,29,28/E:(27,28)/CRV:25.5/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;s4;s2d9;s5;s7d11;s3d5;d6;s7;;s8;s9;s14;s14;d20;s15d16;s6s10s21;s11;s24;d15;d24;s12s16;s16s19;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;/rC:9.421,3.7958,0;8.6097,3.2024,0;.8679,-.4977,0;8.3968,5.1962,0;0,1.0056,0;5.9276,3.3169,0;1.7371,0,0;9.3105,4.7897,0;7.5854,4.6028,0;7.6878,3.6029,0;.8679,1.5135,0;1.7358,1.0056,0;;5.3391,2.5085,0;2.6038,-.4989,0;3.4735,1.0079,0;10.1176,5.38,0;6.6718,5.0094,0;4.3391,2.5082,0;5.929,1.6992,0;6.8818,2.008,0;3.4748,.0023,0;6.8806,3.0125,0;.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;9.8787,3.5945,0;8.665,2.7055,0;.8677,-.9977,0;8.3437,5.6934,0;-.4337,1.2543,0;5.7721,3.7921,0;9.8225,5.7836,0;10.4128,4.9764,0;10.5212,5.6752,0;6.4685,4.5525,0;6.8751,5.4662,0;6.215,5.2126,0;3.8391,2.508,0;4.3389,3.0082,0;
Duplicates	CHEMBL5196214_t0;CHEMBL5196214_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196214_t0.sdf