CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192758_t0 (2535185)

Formula C₁₅H₁₂F₆N₄O₃S

MW 442.34

InChIKey UZVOCPXJMYMWNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

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 1.46

logP 3.6853

PSA 114.34

MR 99.3915

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.22498

PM7_Total_Energy_ev -6602.9241

PM7_Electronic_Energy_ev -43647.39145

PM7_Dipole_Debye 4.31377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -2.19

PM7_COSMO_Area_square_ang 376.09

PM7_COSMO_Volue_cubic_ang 430.04

PM7_Electron_Affinity_ev 2.19

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.9895

PM7_Electronigativity_ev 5.9895

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 4.720898835373076

OPENEYE_Name 8-nitro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one

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

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)CC(F)(F)F)C(F)(F)F

InChI 1/C15H12F6N4O3S/c16-14(17,18)7-23-1-3-24(4-2-23)13-22-12(26)9-5-8(15(19,20)21)6-10(25(27)28)11(9)29-13/h5-6H,1-4,7H2

InChI_3D 1S/C15H13F6N4O3S/c16-14(17,18)7-23-1-3-24(4-2-23)13-22-12(26)9-5-8(15(19,20)21)6-10(25(27)28)11(9)29-13/h5-6H,1-4,7H2,(H,27,28)

AuxInfo 1/0/N:11,12,9,10,1,2,13,4,3,5,6,7,8,15,14,26,27,28,23,24,25,16,18,17,19,21,20,22,29/E:(1,2)(3,4)(16,17,18)(19,20,21)(27,28)/CRV:25.5/rA:41nCCCCCCCCCCCCCCCNNNN+O-OOFFFFFFSHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s13;s7d8;s8s9s10;s11s12s13;s5;s19;d7;d19;s14;s14;s14;s15;s15;s15;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;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;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;-.8653,-.5013,0;7.8117,3.5144,0;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;7.3114,4.3802,0;8.3119,2.6485,0;8.6775,4.0146,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;

Duplicates CHEMBL5192758_t0;CHEMBL5192758_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.sdf

Formula	C₁₅H₁₂F₆N₄O₃S
MW	442.34
InChIKey	UZVOCPXJMYMWNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
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	1.46
logP	3.6853
PSA	114.34
MR	99.3915
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.22498
PM7_Total_Energy_ev	-6602.9241
PM7_Electronic_Energy_ev	-43647.39145
PM7_Dipole_Debye	4.31377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-2.19
PM7_COSMO_Area_square_ang	376.09
PM7_COSMO_Volue_cubic_ang	430.04
PM7_Electron_Affinity_ev	2.19
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.9895
PM7_Electronigativity_ev	5.9895
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	4.720898835373076
OPENEYE_Name	8-nitro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)CC(F)(F)F)C(F)(F)F
InChI	1/C15H12F6N4O3S/c16-14(17,18)7-23-1-3-24(4-2-23)13-22-12(26)9-5-8(15(19,20)21)6-10(25(27)28)11(9)29-13/h5-6H,1-4,7H2
InChI_3D	1S/C15H13F6N4O3S/c16-14(17,18)7-23-1-3-24(4-2-23)13-22-12(26)9-5-8(15(19,20)21)6-10(25(27)28)11(9)29-13/h5-6H,1-4,7H2,(H,27,28)
AuxInfo	1/0/N:11,12,9,10,1,2,13,4,3,5,6,7,8,15,14,26,27,28,23,24,25,16,18,17,19,21,20,22,29/E:(1,2)(3,4)(16,17,18)(19,20,21)(27,28)/CRV:25.5/rA:41nCCCCCCCCCCCCCCCNNNN+O-OOFFFFFFSHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s13;s7d8;s8s9s10;s11s12s13;s5;s19;d7;d19;s14;s14;s14;s15;s15;s15;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;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;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;-.8653,-.5013,0;7.8117,3.5144,0;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;7.3114,4.3802,0;8.3119,2.6485,0;8.6775,4.0146,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;
Duplicates	CHEMBL5192758_t0;CHEMBL5192758_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192758_t0.sdf