CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193240_p0_t1 (2535718)

Formula C₁₉H₁₇F₃N₅O₃S

MW 452.43

InChIKey APZNYBRLWPDVSY-DUWIANNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.041

PSA 124.59

MR 119.219

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.10993

PM7_Total_Energy_ev -5943.23402

PM7_Electronic_Energy_ev -44707.61327

PM7_Dipole_Debye 20.25145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.51

PM7_LUMO_Energy_ev -4.621

PM7_COSMO_Area_square_ang 412.52

PM7_COSMO_Volue_cubic_ang 480.1

PM7_Electron_Affinity_ev 4.621

PM7_Ionization_Energy_ev 12.51

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -8.5655

PM7_Electronigativity_ev 8.5655

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 9.300011439979718

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

SMILES c1cnccc1C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F

Canonical_SMILES O=N(=O)c1cc(cc2c1sc(nc2=O)N1CC[NH+](CC1)Cc1ccncc1)C(F)(F)F

InChI 1/C19H16F3N5O3S/c20-19(21,22)13-9-14-16(15(10-13)27(29)30)31-18(24-17(14)28)26-7-5-25(6-8-26)11-12-1-3-23-4-2-12/h1-4,9-10H,5-8,11H2/p+1/fC19H17F3N5O3S/h25H/q+1

InChI_3D 1S/C19H16F3N5O3S/c20-19(21,22)13-9-14-16(15(10-13)27(29)30)31-18(24-17(14)28)26-7-5-25(6-8-26)11-12-1-3-23-4-2-12/h1-4,9-10H,5-8,11H2/p+1

AuxInfo 1/1/N:1,2,5,6,16,17,14,15,3,4,18,8,9,7,10,11,12,13,19,28,29,30,20,21,24,22,23,25,26,27,31/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(29,30)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s7d10;s7;;;;s14;s15;s8;s9;s5d6;s12d13;s13s14s15;s10;s16s17s18;d12;d23;d23;s19;s19;s19;s11s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:6.368,5.8628,0;7.9997,5.2731,0;.8679,-.4977,0;0,1.0056,0;6.7097,6.8082,0;8.3413,6.2184,0;1.7371,0,0;7.0147,5.1001,0;;.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;7.6981,6.9908,0;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;5.8759,5.7742,0;8.3214,4.8903,0;.8677,-.9977,0;-.4337,1.2543,0;6.3863,7.1895,0;8.8338,6.3049,0;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;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;

Duplicates CHEMBL5193240_p0_t1;CHEMBL5193240_p7_t0;CHEMBL5193240_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.sdf

Formula	C₁₉H₁₇F₃N₅O₃S
MW	452.43
InChIKey	APZNYBRLWPDVSY-DUWIANNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.041
PSA	124.59
MR	119.219
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.10993
PM7_Total_Energy_ev	-5943.23402
PM7_Electronic_Energy_ev	-44707.61327
PM7_Dipole_Debye	20.25145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.51
PM7_LUMO_Energy_ev	-4.621
PM7_COSMO_Area_square_ang	412.52
PM7_COSMO_Volue_cubic_ang	480.1
PM7_Electron_Affinity_ev	4.621
PM7_Ionization_Energy_ev	12.51
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-8.5655
PM7_Electronigativity_ev	8.5655
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	9.300011439979718
OPENEYE_Name	8-nitro-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cnccc1C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=N(=O)c1cc(cc2c1sc(nc2=O)N1CC[NH+](CC1)Cc1ccncc1)C(F)(F)F
InChI	1/C19H16F3N5O3S/c20-19(21,22)13-9-14-16(15(10-13)27(29)30)31-18(24-17(14)28)26-7-5-25(6-8-26)11-12-1-3-23-4-2-12/h1-4,9-10H,5-8,11H2/p+1/fC19H17F3N5O3S/h25H/q+1
InChI_3D	1S/C19H16F3N5O3S/c20-19(21,22)13-9-14-16(15(10-13)27(29)30)31-18(24-17(14)28)26-7-5-25(6-8-26)11-12-1-3-23-4-2-12/h1-4,9-10H,5-8,11H2/p+1
AuxInfo	1/1/N:1,2,5,6,16,17,14,15,3,4,18,8,9,7,10,11,12,13,19,28,29,30,20,21,24,22,23,25,26,27,31/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(29,30)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s7d10;s7;;;;s14;s15;s8;s9;s5d6;s12d13;s13s14s15;s10;s16s17s18;d12;d23;d23;s19;s19;s19;s11s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;/rC:6.368,5.8628,0;7.9997,5.2731,0;.8679,-.4977,0;0,1.0056,0;6.7097,6.8082,0;8.3413,6.2184,0;1.7371,0,0;7.0147,5.1001,0;;.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;7.6981,6.9908,0;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;5.8759,5.7742,0;8.3214,4.8903,0;.8677,-.9977,0;-.4337,1.2543,0;6.3863,7.1895,0;8.8338,6.3049,0;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;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;
Duplicates	CHEMBL5193240_p0_t1;CHEMBL5193240_p7_t0;CHEMBL5193240_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t1.sdf