CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186389_p0_t1 (2528242)

Formula C₂₃H₃₀F₃N₄O₃S

MW 499.57

InChIKey YEFOXPSZNJWAOJ-SGDOVICJNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 6.0523

PSA 111.7

MR 138.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.60749

PM7_Total_Energy_ev -6425.87045

PM7_Electronic_Energy_ev -52433.18767

PM7_Dipole_Debye 49.79507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 490.77

PM7_COSMO_Volue_cubic_ang 576.37

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 8.047196494727842

OPENEYE_Name 2-[4-[3-(1-methylpiperidin-1-ium-4-yl)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)CCCC4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@H](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/p+1/fC23H30F3N4O3S/h28H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:19,22,21,20,11,12,9,10,15,16,13,14,1,2,18,17,4,3,5,6,7,8,23,31,32,33,24,27,25,26,28,29,30,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(32,33)/F:m/E:m/CRV:30.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s9;s10;s11;s12;s9s10;s11s12;;s17;s18;s20s21;s4;s7d8;s8s13s14;s5;s15s16s19;d7;d26;d26;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;s27;/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;6.0833,1.5139,0;5.2154,3.0162,0;7.9614,8.681,0;8.8294,7.1787,0;5.213,1.011,0;4.345,2.5133,0;8.8318,9.1839,0;9.6997,7.6816,0;6.0801,2.5139,0;7.9646,7.681,0;10.3001,10.3326,0;6.6797,4.158,0;7.365,6.0369,0;7.0224,5.0975,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;9.7054,8.6867,0;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;6.5755,1.6018,0;6.2549,1.0443,0;4.8942,3.3994,0;5.5374,3.3987,0;7.4692,8.5931,0;7.7898,9.1506,0;9.1505,6.7955,0;8.5073,6.7962,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;8.5095,9.5662,0;9.1515,9.5683,0;10.1925,7.7666,0;9.87,7.2115,0;6.5726,2.4277,0;7.4721,7.7672,0;9.8299,10.5025,0;10.7704,10.1626,0;10.4701,10.8028,0;6.21,4.3293,0;7.1495,3.9867,0;7.8347,5.8656,0;6.8953,6.2082,0;6.5526,5.2688,0;7.4921,4.9261,0;10.1976,8.5991,0;

Duplicates CHEMBL5186389_p0_t1;CHEMBL5186389_p7_t0;CHEMBL5186389_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.sdf

Formula	C₂₃H₃₀F₃N₄O₃S
MW	499.57
InChIKey	YEFOXPSZNJWAOJ-SGDOVICJNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	6.0523
PSA	111.7
MR	138.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.60749
PM7_Total_Energy_ev	-6425.87045
PM7_Electronic_Energy_ev	-52433.18767
PM7_Dipole_Debye	49.79507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	490.77
PM7_COSMO_Volue_cubic_ang	576.37
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	8.047196494727842
OPENEYE_Name	2-[4-[3-(1-methylpiperidin-1-ium-4-yl)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)CCCC4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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/p+1/fC23H30F3N4O3S/h28H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:19,22,21,20,11,12,9,10,15,16,13,14,1,2,18,17,4,3,5,6,7,8,23,31,32,33,24,27,25,26,28,29,30,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(32,33)/F:m/E:m/CRV:30.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s9;s10;s11;s12;s9s10;s11s12;;s17;s18;s20s21;s4;s7d8;s8s13s14;s5;s15s16s19;d7;d26;d26;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;s27;/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;6.0833,1.5139,0;5.2154,3.0162,0;7.9614,8.681,0;8.8294,7.1787,0;5.213,1.011,0;4.345,2.5133,0;8.8318,9.1839,0;9.6997,7.6816,0;6.0801,2.5139,0;7.9646,7.681,0;10.3001,10.3326,0;6.6797,4.158,0;7.365,6.0369,0;7.0224,5.0975,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;9.7054,8.6867,0;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;6.5755,1.6018,0;6.2549,1.0443,0;4.8942,3.3994,0;5.5374,3.3987,0;7.4692,8.5931,0;7.7898,9.1506,0;9.1505,6.7955,0;8.5073,6.7962,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;8.5095,9.5662,0;9.1515,9.5683,0;10.1925,7.7666,0;9.87,7.2115,0;6.5726,2.4277,0;7.4721,7.7672,0;9.8299,10.5025,0;10.7704,10.1626,0;10.4701,10.8028,0;6.21,4.3293,0;7.1495,3.9867,0;7.8347,5.8656,0;6.8953,6.2082,0;6.5526,5.2688,0;7.4921,4.9261,0;10.1976,8.5991,0;
Duplicates	CHEMBL5186389_p0_t1;CHEMBL5186389_p7_t0;CHEMBL5186389_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186389_p0_t1.sdf