CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197779_t0 (2540671)

Formula C₁₅H₁₄F₃N₃O₄S

MW 389.35

InChIKey XULBFAIGVFSMKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

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 1.06

logP 3.2718

PSA 131.33

MR 93.5513

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.49266

PM7_Total_Energy_ev -5342.10436

PM7_Electronic_Energy_ev -36261.2165

PM7_Dipole_Debye 5.96567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -2.06

PM7_COSMO_Area_square_ang 351.37

PM7_COSMO_Volue_cubic_ang 400.6

PM7_Electron_Affinity_ev 2.06

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -5.86

PM7_Electronigativity_ev 5.86

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 4.518368421052632

OPENEYE_Name 2-[4-(hydroxymethyl)-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)CO

Canonical_SMILES OCC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C15H14F3N3O4S/c16-15(17,18)9-5-10-12(11(6-9)21(24)25)26-14(19-13(10)23)20-3-1-8(7-22)2-4-20/h5-6,8,22H,1-4,7H2

InChI_3D 1S/C15H15F3N3O4S/c16-15(17,18)9-5-10-12(11(6-9)21(24)25)26-14(19-13(10)23)20-3-1-8(7-22)2-4-20/h5-6,8,22H,1-4,7H2,(H,24,25)

AuxInfo 1/0/N:9,10,11,12,1,2,14,13,4,3,5,6,7,8,15,23,24,25,16,17,18,22,20,19,21,26/E:(1,2)(3,4)(16,17,18)(24,25)/CRV:21.5/rA:40nCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;s9s10;s13;s4;s7d8;s8s11s12;s5;s18;d7;d18;s14;s15;s15;s15;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s22;/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;6.6797,4.158,0;-.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;7.0224,5.0975,0;-.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;6.21,4.3293,0;7.1495,3.9867,0;6.7012,5.4807,0;

Duplicates CHEMBL5197779_t0;CHEMBL5197779_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.sdf

Formula	C₁₅H₁₄F₃N₃O₄S
MW	389.35
InChIKey	XULBFAIGVFSMKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
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	1.06
logP	3.2718
PSA	131.33
MR	93.5513
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.49266
PM7_Total_Energy_ev	-5342.10436
PM7_Electronic_Energy_ev	-36261.2165
PM7_Dipole_Debye	5.96567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-2.06
PM7_COSMO_Area_square_ang	351.37
PM7_COSMO_Volue_cubic_ang	400.6
PM7_Electron_Affinity_ev	2.06
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-5.86
PM7_Electronigativity_ev	5.86
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	4.518368421052632
OPENEYE_Name	2-[4-(hydroxymethyl)-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)CO
Canonical_SMILES	OCC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C15H14F3N3O4S/c16-15(17,18)9-5-10-12(11(6-9)21(24)25)26-14(19-13(10)23)20-3-1-8(7-22)2-4-20/h5-6,8,22H,1-4,7H2
InChI_3D	1S/C15H15F3N3O4S/c16-15(17,18)9-5-10-12(11(6-9)21(24)25)26-14(19-13(10)23)20-3-1-8(7-22)2-4-20/h5-6,8,22H,1-4,7H2,(H,24,25)
AuxInfo	1/0/N:9,10,11,12,1,2,14,13,4,3,5,6,7,8,15,23,24,25,16,17,18,22,20,19,21,26/E:(1,2)(3,4)(16,17,18)(24,25)/CRV:21.5/rA:40nCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;s9s10;s13;s4;s7d8;s8s11s12;s5;s18;d7;d18;s14;s15;s15;s15;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s22;/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;6.6797,4.158,0;-.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;7.0224,5.0975,0;-.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;6.21,4.3293,0;7.1495,3.9867,0;6.7012,5.4807,0;
Duplicates	CHEMBL5197779_t0;CHEMBL5197779_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197779_t0.sdf