CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193240_p0_t0 (2535717)

Formula C₁₉H₁₆F₃N₅O₃S

MW 451.43

InChIKey APZNYBRLWPDVSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.7182

PSA 127.23

MR 116.676

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.68432

PM7_Total_Energy_ev -5936.47113

PM7_Electronic_Energy_ev -43892.05459

PM7_Dipole_Debye 3.80257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -2.11

PM7_COSMO_Area_square_ang 414.3

PM7_COSMO_Volue_cubic_ang 474.49

PM7_Electron_Affinity_ev 2.11

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.8535

PM7_Electronigativity_ev 5.8535

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 4.576394049686122

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

SMILES c1cnccc1CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(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

InChI_3D 1S/C19H17F3N5O3S/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,(H,29,30)

AuxInfo 1/0/N:1,2,5,6,16,17,14,15,3,4,18,8,9,7,10,11,12,13,19,28,29,30,20,21,23,22,24,26,25,27,31/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(29,30)/CRV:27.5/rA:47nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s7d10;s7;;;;s14;s15;s8;s9;s5d6;s12d13;s13s14s15;s16s17s18;s10;s24;d12;d24;s19;s19;s19;s11s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:7.8085,4.5144,0;8.6764,3.0121,0;.8679,-.4977,0;0,1.0056,0;8.6788,5.0173,0;9.5468,3.515,0;1.7371,0,0;7.8117,3.5144,0;;.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;9.5524,4.5201,0;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;7.375,4.7636,0;8.6759,2.5121,0;.8677,-.9977,0;-.4337,1.2543,0;8.6772,5.5172,0;9.9792,3.2638,0;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 CHEMBL5193240_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.sdf

Formula	C₁₉H₁₆F₃N₅O₃S
MW	451.43
InChIKey	APZNYBRLWPDVSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.7182
PSA	127.23
MR	116.676
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.68432
PM7_Total_Energy_ev	-5936.47113
PM7_Electronic_Energy_ev	-43892.05459
PM7_Dipole_Debye	3.80257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-2.11
PM7_COSMO_Area_square_ang	414.3
PM7_COSMO_Volue_cubic_ang	474.49
PM7_Electron_Affinity_ev	2.11
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.8535
PM7_Electronigativity_ev	5.8535
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	4.576394049686122
OPENEYE_Name	8-nitro-2-[4-(4-pyridylmethyl)piperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cnccc1CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(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
InChI_3D	1S/C19H17F3N5O3S/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,(H,29,30)
AuxInfo	1/0/N:1,2,5,6,16,17,14,15,3,4,18,8,9,7,10,11,12,13,19,28,29,30,20,21,23,22,24,26,25,27,31/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(29,30)/CRV:27.5/rA:47nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;s3d4;s4;s7d10;s7;;;;s14;s15;s8;s9;s5d6;s12d13;s13s14s15;s16s17s18;s10;s24;d12;d24;s19;s19;s19;s11s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:7.8085,4.5144,0;8.6764,3.0121,0;.8679,-.4977,0;0,1.0056,0;8.6788,5.0173,0;9.5468,3.515,0;1.7371,0,0;7.8117,3.5144,0;;.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;9.5524,4.5201,0;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;7.375,4.7636,0;8.6759,2.5121,0;.8677,-.9977,0;-.4337,1.2543,0;8.6772,5.5172,0;9.9792,3.2638,0;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	CHEMBL5193240_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193240_p0_t0.sdf