CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197572_t0 (2540451)

Formula C₁₄H₁₂F₃N₃O₄S

MW 375.33

InChIKey OSPZMASWRLNQHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 3.0242

PSA 131.33

MR 88.7443

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.38374

PM7_Total_Energy_ev -5192.27135

PM7_Electronic_Energy_ev -34543.03468

PM7_Dipole_Debye 5.55373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -2.105

PM7_COSMO_Area_square_ang 330.37

PM7_COSMO_Volue_cubic_ang 379.24

PM7_Electron_Affinity_ev 2.105

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.959

PM7_Electronigativity_ev 5.959

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 4.6068605345096

OPENEYE_Name 2-(4-hydroxy-1-piperidyl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCC(CC3)O

Canonical_SMILES OC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C14H12F3N3O4S/c15-14(16,17)7-5-9-11(10(6-7)20(23)24)25-13(18-12(9)22)19-3-1-8(21)2-4-19/h5-6,8,21H,1-4H2

InChI_3D 1S/C14H13F3N3O4S/c15-14(16,17)7-5-9-11(10(6-7)20(23)24)25-13(18-12(9)22)19-3-1-8(21)2-4-19/h5-6,8,21H,1-4H2,(H,23,24)

AuxInfo 1/0/N:9,10,11,12,1,2,4,13,3,5,6,7,8,14,22,23,24,15,16,17,21,19,18,20,25/E:(1,2)(3,4)(15,16,17)(23,24)/CRV:20.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;s9s10;s4;s7d8;s8s11s12;s5;s17;d7;d17;s13;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s21;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;5.2154,3.0162,0;5.213,1.011,0;4.345,2.5133,0;6.0801,2.5139,0;-.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;6.6797,4.158,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;6.5755,1.6018,0;6.2549,1.0443,0;4.8942,3.3994,0;5.5374,3.3987,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;6.5726,2.4277,0;7.1722,4.2445,0;

Duplicates CHEMBL5197572_t0;CHEMBL5197572_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.sdf

Formula	C₁₄H₁₂F₃N₃O₄S
MW	375.33
InChIKey	OSPZMASWRLNQHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	3.0242
PSA	131.33
MR	88.7443
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.38374
PM7_Total_Energy_ev	-5192.27135
PM7_Electronic_Energy_ev	-34543.03468
PM7_Dipole_Debye	5.55373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-2.105
PM7_COSMO_Area_square_ang	330.37
PM7_COSMO_Volue_cubic_ang	379.24
PM7_Electron_Affinity_ev	2.105
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.959
PM7_Electronigativity_ev	5.959
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	4.6068605345096
OPENEYE_Name	2-(4-hydroxy-1-piperidyl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCC(CC3)O
Canonical_SMILES	OC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C14H12F3N3O4S/c15-14(16,17)7-5-9-11(10(6-7)20(23)24)25-13(18-12(9)22)19-3-1-8(21)2-4-19/h5-6,8,21H,1-4H2
InChI_3D	1S/C14H13F3N3O4S/c15-14(16,17)7-5-9-11(10(6-7)20(23)24)25-13(18-12(9)22)19-3-1-8(21)2-4-19/h5-6,8,21H,1-4H2,(H,23,24)
AuxInfo	1/0/N:9,10,11,12,1,2,4,13,3,5,6,7,8,14,22,23,24,15,16,17,21,19,18,20,25/E:(1,2)(3,4)(15,16,17)(23,24)/CRV:20.5/rA:37nCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;s9s10;s4;s7d8;s8s11s12;s5;s17;d7;d17;s13;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s21;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;5.2154,3.0162,0;5.213,1.011,0;4.345,2.5133,0;6.0801,2.5139,0;-.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;6.6797,4.158,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;6.5755,1.6018,0;6.2549,1.0443,0;4.8942,3.3994,0;5.5374,3.3987,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;6.5726,2.4277,0;7.1722,4.2445,0;
Duplicates	CHEMBL5197572_t0;CHEMBL5197572_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197572_t0.sdf