CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198903_p0_t0 (2541857)

Formula C₁₄H₁₃F₃N₄O₃S

MW 374.34

InChIKey KNWDOJHWRQIESU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 2.7528

PSA 114.34

MR 94.3935

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.48527

PM7_Total_Energy_ev -5096.11768

PM7_Electronic_Energy_ev -34079.37462

PM7_Dipole_Debye 5.76334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -2.062

PM7_COSMO_Area_square_ang 341.57

PM7_COSMO_Volue_cubic_ang 383.11

PM7_Electron_Affinity_ev 2.062

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.7375

PM7_Electronigativity_ev 5.7375

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 4.478153482519385

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

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C14H13F3N4O3S/c1-19-2-4-20(5-3-19)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)25-13/h6-7H,2-5H2,1H3

InChI_3D 1S/C14H14F3N4O3S/c1-19-2-4-20(5-3-19)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)25-13/h6-7H,2-5H2,1H3,(H,23,24)

AuxInfo 1/0/N:13,11,12,9,10,1,2,4,3,5,6,7,8,14,22,23,24,15,17,16,18,20,19,21,25/E:(2,3)(4,5)(15,16,17)(23,24)/CRV:21.5/rA:38nCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s7d8;s8s9s10;s11s12s13;s5;s18;d7;d18;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/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;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.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;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;6.6957,3.447,0;7.1959,2.5812,0;7.3787,3.2642,0;

Duplicates CHEMBL5198903_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.sdf

Formula	C₁₄H₁₃F₃N₄O₃S
MW	374.34
InChIKey	KNWDOJHWRQIESU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	2.7528
PSA	114.34
MR	94.3935
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.48527
PM7_Total_Energy_ev	-5096.11768
PM7_Electronic_Energy_ev	-34079.37462
PM7_Dipole_Debye	5.76334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-2.062
PM7_COSMO_Area_square_ang	341.57
PM7_COSMO_Volue_cubic_ang	383.11
PM7_Electron_Affinity_ev	2.062
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.7375
PM7_Electronigativity_ev	5.7375
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	4.478153482519385
OPENEYE_Name	2-(4-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C14H13F3N4O3S/c1-19-2-4-20(5-3-19)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)25-13/h6-7H,2-5H2,1H3
InChI_3D	1S/C14H14F3N4O3S/c1-19-2-4-20(5-3-19)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)25-13/h6-7H,2-5H2,1H3,(H,23,24)
AuxInfo	1/0/N:13,11,12,9,10,1,2,4,3,5,6,7,8,14,22,23,24,15,17,16,18,20,19,21,25/E:(2,3)(4,5)(15,16,17)(23,24)/CRV:21.5/rA:38nCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s7d8;s8s9s10;s11s12s13;s5;s18;d7;d18;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/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;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.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;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;6.6957,3.447,0;7.1959,2.5812,0;7.3787,3.2642,0;
Duplicates	CHEMBL5198903_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t0.sdf