CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186389_p0_t0 (2528241)

Formula C₂₃H₂₉F₃N₄O₃S

MW 498.57

InChIKey YEFOXPSZNJWAOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 3

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 4.31

logP 5.7295

PSA 114.34

MR 135.542

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.68638

PM7_Total_Energy_ev -6418.71032

PM7_Electronic_Energy_ev -51941.36027

PM7_Dipole_Debye 7.33756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -2.017

PM7_COSMO_Area_square_ang 487.86

PM7_COSMO_Volue_cubic_ang 570.24

PM7_Electron_Affinity_ev 2.017

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 6.729

PM7_Global_Hardness_ev 3.3645

PM7_Global_Softness_ev 0.2972209838014564

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.841125

PM7_Electrophilicity_ev 4.303840429484322

OPENEYE_Name 2-[4-[3-(1-methyl-4-piperidyl)propyl]-1-piperidyl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCC(CC3)CCCC4CCN(CC4)C

Canonical_SMILES CN1CCC(CC1)CCCC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C23H29F3N4O3S/c1-28-9-5-15(6-10-28)3-2-4-16-7-11-29(12-8-16)22-27-21(31)18-13-17(23(24,25)26)14-19(30(32)33)20(18)34-22/h13-16H,2-12H2,1H3

InChI_3D 1S/C23H30F3N4O3S/c1-28-9-5-15(6-10-28)3-2-4-16-7-11-29(12-8-16)22-27-21(31)18-13-17(23(24,25)26)14-19(30(32)33)20(18)34-22/h13-16H,2-12H2,1H3,(H,32,33)

AuxInfo 1/0/N:19,22,21,20,11,12,9,10,15,16,13,14,1,2,18,17,4,3,5,6,7,8,23,31,32,33,24,26,25,27,29,28,30,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(32,33)/CRV:30.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s9;s10;s11;s12;s9s10;s11s12;;s17;s18;s20s21;s4;s7d8;s8s13s14;s15s16s19;s5;s27;d7;d27;s23;s23;s23;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;5.2154,3.0162,0;6.0833,1.5139,0;12.3625,1.0635,0;11.4946,2.5658,0;4.345,2.5133,0;5.213,1.011,0;13.2329,1.5664,0;12.3649,3.0687,0;6.0801,2.5139,0;11.4978,1.5658,0;14.1044,3.0718,0;7.8039,2.2122,0;9.774,1.8675,0;8.7889,2.0398,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;13.2385,2.5715,0;.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;5.5374,3.3987,0;4.8942,3.3994,0;6.2549,1.0443,0;6.5755,1.6018,0;12.0405,.681,0;12.6837,.6803,0;11.3229,3.0354,0;11.0024,2.4779,0;4.1748,2.9834,0;3.8523,2.4283,0;4.8932,.6266,0;5.5352,.6287,0;13.4031,1.0963,0;13.7256,1.6514,0;12.6847,3.4531,0;12.0427,3.451,0;6.2514,2.9836,0;11.3265,1.096,0;14.3545,2.6389,0;13.8543,3.5047,0;14.5373,3.3219,0;7.7177,1.7197,0;7.8901,2.7048,0;9.8602,2.36,0;9.6878,1.3749,0;8.7027,1.5473,0;8.8751,2.5324,0;

Duplicates CHEMBL5186389_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.sdf

Formula	C₂₃H₂₉F₃N₄O₃S
MW	498.57
InChIKey	YEFOXPSZNJWAOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	3
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	4.31
logP	5.7295
PSA	114.34
MR	135.542
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.68638
PM7_Total_Energy_ev	-6418.71032
PM7_Electronic_Energy_ev	-51941.36027
PM7_Dipole_Debye	7.33756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-2.017
PM7_COSMO_Area_square_ang	487.86
PM7_COSMO_Volue_cubic_ang	570.24
PM7_Electron_Affinity_ev	2.017
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	6.729
PM7_Global_Hardness_ev	3.3645
PM7_Global_Softness_ev	0.2972209838014564
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.841125
PM7_Electrophilicity_ev	4.303840429484322
OPENEYE_Name	2-[4-[3-(1-methyl-4-piperidyl)propyl]-1-piperidyl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCC(CC3)CCCC4CCN(CC4)C
Canonical_SMILES	CN1CCC(CC1)CCCC1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C23H29F3N4O3S/c1-28-9-5-15(6-10-28)3-2-4-16-7-11-29(12-8-16)22-27-21(31)18-13-17(23(24,25)26)14-19(30(32)33)20(18)34-22/h13-16H,2-12H2,1H3
InChI_3D	1S/C23H30F3N4O3S/c1-28-9-5-15(6-10-28)3-2-4-16-7-11-29(12-8-16)22-27-21(31)18-13-17(23(24,25)26)14-19(30(32)33)20(18)34-22/h13-16H,2-12H2,1H3,(H,32,33)
AuxInfo	1/0/N:19,22,21,20,11,12,9,10,15,16,13,14,1,2,18,17,4,3,5,6,7,8,23,31,32,33,24,26,25,27,29,28,30,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(32,33)/CRV:30.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s9;s10;s11;s12;s9s10;s11s12;;s17;s18;s20s21;s4;s7d8;s8s13s14;s15s16s19;s5;s27;d7;d27;s23;s23;s23;s6s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;5.2154,3.0162,0;6.0833,1.5139,0;12.3625,1.0635,0;11.4946,2.5658,0;4.345,2.5133,0;5.213,1.011,0;13.2329,1.5664,0;12.3649,3.0687,0;6.0801,2.5139,0;11.4978,1.5658,0;14.1044,3.0718,0;7.8039,2.2122,0;9.774,1.8675,0;8.7889,2.0398,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;13.2385,2.5715,0;.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;5.5374,3.3987,0;4.8942,3.3994,0;6.2549,1.0443,0;6.5755,1.6018,0;12.0405,.681,0;12.6837,.6803,0;11.3229,3.0354,0;11.0024,2.4779,0;4.1748,2.9834,0;3.8523,2.4283,0;4.8932,.6266,0;5.5352,.6287,0;13.4031,1.0963,0;13.7256,1.6514,0;12.6847,3.4531,0;12.0427,3.451,0;6.2514,2.9836,0;11.3265,1.096,0;14.3545,2.6389,0;13.8543,3.5047,0;14.5373,3.3219,0;7.7177,1.7197,0;7.8901,2.7048,0;9.8602,2.36,0;9.6878,1.3749,0;8.7027,1.5473,0;8.8751,2.5324,0;
Duplicates	CHEMBL5186389_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t0.sdf