CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198903_p0_t1 (2541858)

Formula C₁₄H₁₄F₃N₄O₃S

MW 375.35

InChIKey KNWDOJHWRQIESU-WDYSQNGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.0756

PSA 111.7

MR 96.9367

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.50657

PM7_Total_Energy_ev -5102.83634

PM7_Electronic_Energy_ev -34670.126

PM7_Dipole_Debye 27.49545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.554

PM7_LUMO_Energy_ev -4.567

PM7_COSMO_Area_square_ang 340.46

PM7_COSMO_Volue_cubic_ang 388.82

PM7_Electron_Affinity_ev 4.567

PM7_Ionization_Energy_ev 12.554

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -8.5605

PM7_Electronigativity_ev 8.5605

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 9.175179698259672

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

SMILES c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC14H14F3N4O3S/h19H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:13,11,12,9,10,1,2,4,3,5,6,7,8,14,22,23,24,15,18,16,17,19,20,21,25/E:(2,3)(4,5)(15,16,17)(23,24)/F:m/E:m/CRV:21.5/rA:39nCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s7d8;s8s9s10;s5;s11s12s13;d7;d17;d17;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;/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;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;.0019,3.0135,0;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;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;6.2046,4.3296,0;7.145,3.9897,0;6.8447,4.6298,0;6.5722,2.4262,0;

Duplicates CHEMBL5198903_p0_t1;CHEMBL5198903_p7_t0;CHEMBL5198903_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.sdf

Formula	C₁₄H₁₄F₃N₄O₃S
MW	375.35
InChIKey	KNWDOJHWRQIESU-WDYSQNGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.0756
PSA	111.7
MR	96.9367
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.50657
PM7_Total_Energy_ev	-5102.83634
PM7_Electronic_Energy_ev	-34670.126
PM7_Dipole_Debye	27.49545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.554
PM7_LUMO_Energy_ev	-4.567
PM7_COSMO_Area_square_ang	340.46
PM7_COSMO_Volue_cubic_ang	388.82
PM7_Electron_Affinity_ev	4.567
PM7_Ionization_Energy_ev	12.554
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-8.5605
PM7_Electronigativity_ev	8.5605
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	9.175179698259672
OPENEYE_Name	2-(4-methylpiperazin-4-ium-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC14H14F3N4O3S/h19H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:13,11,12,9,10,1,2,4,3,5,6,7,8,14,22,23,24,15,18,16,17,19,20,21,25/E:(2,3)(4,5)(15,16,17)(23,24)/F:m/E:m/CRV:21.5/rA:39nCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;s9;s10;;s4;s7d8;s8s9s10;s5;s11s12s13;d7;d17;d17;s14;s14;s14;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;/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;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;.0019,3.0135,0;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;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;6.2046,4.3296,0;7.145,3.9897,0;6.8447,4.6298,0;6.5722,2.4262,0;
Duplicates	CHEMBL5198903_p0_t1;CHEMBL5198903_p7_t0;CHEMBL5198903_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198903_p0_t1.sdf