CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185541_t0 (2527338)

Formula C₁₈H₁₂F₃N₃O₄S

MW 423.37

InChIKey SMDMUVLCVFAFBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.5919

PSA 120.33

MR 104.3

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.00775

PM7_Total_Energy_ev -5682.74217

PM7_Electronic_Energy_ev -39400.51084

PM7_Dipole_Debye 5.91387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 382.07

PM7_COSMO_Volue_cubic_ang 426.36

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -5.7135

PM7_Electronigativity_ev 5.7135

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 4.4614025215252155

OPENEYE_Name 2-(5-methoxyisoindolin-2-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(cc2c1CN(C2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)OC

Canonical_SMILES COc1ccc2c(c1)CN(C2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C18H12F3N3O4S/c1-28-12-3-2-9-7-23(8-10(9)4-12)17-22-16(25)13-5-11(18(19,20)21)6-14(24(26)27)15(13)29-17/h2-6H,7-8H2,1H3

InChI_3D 1S/C18H13F3N3O4S/c1-28-12-3-2-9-7-23(8-10(9)4-12)17-22-16(25)13-5-11(18(19,20)21)6-14(24(26)27)15(13)29-17/h2-6H,7-8H2,1H3,(H,26,27)

AuxInfo 1/0/N:17,1,2,4,3,5,15,16,7,8,9,11,6,10,12,13,14,18,26,27,28,19,20,21,23,22,24,25,29/E:(19,20,21)(26,27)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s3d5;s5;s2d4;s6d10;s6;;s7;s8;;s9;s13d14;s14s15s16;s10;s21;d13;d21;s11s17;s18;s18;s18;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;/rC:5.9267,3.5936,0;6.9324,3.5882,0;.8679,-.4977,0;6.9332,1.8519,0;0,1.0056,0;1.7371,0,0;5.4293,2.7196,0;5.9332,1.8476,0;;.8679,1.5135,0;7.4356,2.7173,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4444,2.5097,0;5.2596,1.0989,0;8.9347,1.8497,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.4356,2.7163,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;5.6766,4.0266,0;7.1835,4.0205,0;.8677,-.9977,0;7.1836,1.4191,0;-.4337,1.2543,0;4.3919,3.0069,0;3.9444,2.5095,0;5.0098,.6658,0;5.6642,.8052,0;8.5014,1.6002,0;9.368,2.0993,0;9.1843,1.4165,0;

Duplicates CHEMBL5185541_t0;CHEMBL5185541_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.sdf

Formula	C₁₈H₁₂F₃N₃O₄S
MW	423.37
InChIKey	SMDMUVLCVFAFBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.5919
PSA	120.33
MR	104.3
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.00775
PM7_Total_Energy_ev	-5682.74217
PM7_Electronic_Energy_ev	-39400.51084
PM7_Dipole_Debye	5.91387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	382.07
PM7_COSMO_Volue_cubic_ang	426.36
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-5.7135
PM7_Electronigativity_ev	5.7135
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	4.4614025215252155
OPENEYE_Name	2-(5-methoxyisoindolin-2-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(cc2c1CN(C2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)OC
Canonical_SMILES	COc1ccc2c(c1)CN(C2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C18H12F3N3O4S/c1-28-12-3-2-9-7-23(8-10(9)4-12)17-22-16(25)13-5-11(18(19,20)21)6-14(24(26)27)15(13)29-17/h2-6H,7-8H2,1H3
InChI_3D	1S/C18H13F3N3O4S/c1-28-12-3-2-9-7-23(8-10(9)4-12)17-22-16(25)13-5-11(18(19,20)21)6-14(24(26)27)15(13)29-17/h2-6H,7-8H2,1H3,(H,26,27)
AuxInfo	1/0/N:17,1,2,4,3,5,15,16,7,8,9,11,6,10,12,13,14,18,26,27,28,19,20,21,23,22,24,25,29/E:(19,20,21)(26,27)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4d7;s3d5;s5;s2d4;s6d10;s6;;s7;s8;;s9;s13d14;s14s15s16;s10;s21;d13;d21;s11s17;s18;s18;s18;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s17;/rC:5.9267,3.5936,0;6.9324,3.5882,0;.8679,-.4977,0;6.9332,1.8519,0;0,1.0056,0;1.7371,0,0;5.4293,2.7196,0;5.9332,1.8476,0;;.8679,1.5135,0;7.4356,2.7173,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4444,2.5097,0;5.2596,1.0989,0;8.9347,1.8497,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.4356,2.7163,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;5.6766,4.0266,0;7.1835,4.0205,0;.8677,-.9977,0;7.1836,1.4191,0;-.4337,1.2543,0;4.3919,3.0069,0;3.9444,2.5095,0;5.0098,.6658,0;5.6642,.8052,0;8.5014,1.6002,0;9.368,2.0993,0;9.1843,1.4165,0;
Duplicates	CHEMBL5185541_t0;CHEMBL5185541_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185541_t0.sdf