CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191207_t0 (2533503)

Formula C₁₇H₁₀ClN₅O₃S₂

MW 431.87

InChIKey BAPHZLWXEXAJHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

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 2.51

logP 4.5057

PSA 163.87

MR 109.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.81531

PM7_Total_Energy_ev -4654.58355

PM7_Electronic_Energy_ev -38178.08118

PM7_Dipole_Debye 5.79036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.94

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 453.72

PM7_Electron_Affinity_ev 1.94

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -5.5645

PM7_Electronigativity_ev 5.5645

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 4.271438853634984

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

SMILES c1ccc(cc1)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)c1ccccc1

InChI 1/C17H10ClN5O3S2/c18-10-6-13-15(14(7-10)23(25)26)28-17(19-16(13)24)27-9-11-8-22(21-20-11)12-4-2-1-3-5-12/h1-8H,9H2

InChI_3D 1S/C17H11ClN5O3S2/c18-10-6-13-15(14(7-10)23(25)26)28-17(19-16(13)24)27-9-11-8-22(21-20-11)12-4-2-1-3-5-12/h1-8H,9H2,(H,25,26)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,13,14,10,9,11,12,15,16,28,20,18,19,21,22,24,23,25,27,26/E:(2,3)(4,5)(25,26)/CRV:23.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s7;s9d11;s6d7;d8;s9;;s14;s14;d18;s15d16;s8s10s19;s11;s22;d15;d22;s12s16;s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:2.0575,7.4796,0;3.0514,7.5901,0;1.651,6.5659,0;3.6448,6.7788,0;2.2444,5.7545,0;.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;;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;1.7624,7.8832,0;3.2527,8.0478,0;1.1538,6.5128,0;4.1418,6.8341,0;2.0411,5.2977,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL5191207_t0;CHEMBL5191207_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.sdf

Formula	C₁₇H₁₀ClN₅O₃S₂
MW	431.87
InChIKey	BAPHZLWXEXAJHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
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	2.51
logP	4.5057
PSA	163.87
MR	109.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.81531
PM7_Total_Energy_ev	-4654.58355
PM7_Electronic_Energy_ev	-38178.08118
PM7_Dipole_Debye	5.79036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.94
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	453.72
PM7_Electron_Affinity_ev	1.94
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-5.5645
PM7_Electronigativity_ev	5.5645
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	4.271438853634984
OPENEYE_Name	6-chloro-8-nitro-2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)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)c1ccccc1
InChI	1/C17H10ClN5O3S2/c18-10-6-13-15(14(7-10)23(25)26)28-17(19-16(13)24)27-9-11-8-22(21-20-11)12-4-2-1-3-5-12/h1-8H,9H2
InChI_3D	1S/C17H11ClN5O3S2/c18-10-6-13-15(14(7-10)23(25)26)28-17(19-16(13)24)27-9-11-8-22(21-20-11)12-4-2-1-3-5-12/h1-8H,9H2,(H,25,26)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,13,14,10,9,11,12,15,16,28,20,18,19,21,22,24,23,25,27,26/E:(2,3)(4,5)(25,26)/CRV:23.5/rA:38nCCCCCCCCCCCCCCCCCNNNNN+O-OOSSClHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;s7;s9d11;s6d7;d8;s9;;s14;s14;d18;s15d16;s8s10s19;s11;s22;d15;d22;s12s16;s16s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;/rC:2.0575,7.4796,0;3.0514,7.5901,0;1.651,6.5659,0;3.6448,6.7788,0;2.2444,5.7545,0;.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;;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;1.7624,7.8832,0;3.2527,8.0478,0;1.1538,6.5128,0;4.1418,6.8341,0;2.0411,5.2977,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL5191207_t0;CHEMBL5191207_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191207_t0.sdf