CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189256_p0_t1 (2531315)

Formula C₂₁H₁₅F₃N₅O₃S

MW 474.44

InChIKey LZXXXCYMFRUMLK-NVBYPGQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.2696

PSA 127.98

MR 122.675

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.25254

PM7_Total_Energy_ev -6161.72366

PM7_Electronic_Energy_ev -46670.8434

PM7_Dipole_Debye 21.87687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -4.557

PM7_COSMO_Area_square_ang 431.74

PM7_COSMO_Volue_cubic_ang 492.33

PM7_Electron_Affinity_ev 4.557

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -8.4635

PM7_Electronigativity_ev 8.4635

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 9.168159765774991

OPENEYE_Name 8-nitro-2-(2-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)c2cn3c([nH+]2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)N(=O)=O)C(F)(F)F

Canonical_SMILES O=N(=O)c1cc(cc2c1sc(nc2=O)N1CCn2c(C1)[nH]c(c2)c1ccccc1)C(F)(F)F

InChI 1/C21H14F3N5O3S/c22-21(23,24)13-8-14-18(16(9-13)29(31)32)33-20(26-19(14)30)28-7-6-27-10-15(25-17(27)11-28)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2/p+1/fC21H15F3N5O3S/h25H/q+1

InChI_3D 1S/C21H15F3N5O3S/c22-21(23,24)13-8-14-18(16(9-13)29(31)32)33-20(26-19(14)30)28-7-6-27-10-15(25-17(27)11-28)12-4-2-1-3-5-12/h1-5,8-10,25H,6-7,11H2

AuxInfo 1/1/N:1,2,3,4,5,19,20,6,7,8,18,9,11,10,14,12,15,13,16,17,21,30,31,32,24,22,23,25,26,27,28,29,33/E:(2,3)(4,5)(22,23,24)(31,32)/F:m/E:m/CRV:29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s6d7;s7;s10d12;d8s9;;s10;;s15;;s19;s11;s16d17;s8s15s19;s14d15;s17s18s20;s12;d16;d26;d26;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s24;/rC:10.6361,2.0037,0;10.1377,1.1367,0;10.1395,2.8717,0;9.1325,1.1377,0;9.1343,2.8727,0;.8679,-.4977,0;0,1.0056,0;7.0346,2.822,0;8.6257,2.0058,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;7.6257,2.0068,0;6.0754,1.505,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2068,1.0093,0;5.209,3.0209,0;4.3405,2.514,0;-.8653,-.5013,0;3.4748,.0023,0;6.0765,2.5121,0;7.0328,1.1926,0;4.3394,1.5082,0;.8679,2.5135,0;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;11.1361,2.0032,0;10.3879,.7038,0;10.3906,3.3041,0;8.8834,.7042,0;8.886,3.3067,0;.8677,-.9977,0;-.4337,1.2543,0;7.1896,3.2974,0;5.5272,.6254,0;4.8852,.6265,0;4.8873,3.4037,0;5.5316,3.403,0;3.8481,2.4267,0;4.1681,2.9833,0;7.1868,.7169,0;

Duplicates CHEMBL5189256_p0_t1;CHEMBL5189256_p7_t0;CHEMBL5189256_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.sdf

Formula	C₂₁H₁₅F₃N₅O₃S
MW	474.44
InChIKey	LZXXXCYMFRUMLK-NVBYPGQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.2696
PSA	127.98
MR	122.675
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.25254
PM7_Total_Energy_ev	-6161.72366
PM7_Electronic_Energy_ev	-46670.8434
PM7_Dipole_Debye	21.87687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-4.557
PM7_COSMO_Area_square_ang	431.74
PM7_COSMO_Volue_cubic_ang	492.33
PM7_Electron_Affinity_ev	4.557
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-8.4635
PM7_Electronigativity_ev	8.4635
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	9.168159765774991
OPENEYE_Name	8-nitro-2-(2-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)c2cn3c([nH+]2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=N(=O)c1cc(cc2c1sc(nc2=O)N1CCn2c(C1)[nH]c(c2)c1ccccc1)C(F)(F)F
InChI	1/C21H14F3N5O3S/c22-21(23,24)13-8-14-18(16(9-13)29(31)32)33-20(26-19(14)30)28-7-6-27-10-15(25-17(27)11-28)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2/p+1/fC21H15F3N5O3S/h25H/q+1
InChI_3D	1S/C21H15F3N5O3S/c22-21(23,24)13-8-14-18(16(9-13)29(31)32)33-20(26-19(14)30)28-7-6-27-10-15(25-17(27)11-28)12-4-2-1-3-5-12/h1-5,8-10,25H,6-7,11H2
AuxInfo	1/1/N:1,2,3,4,5,19,20,6,7,8,18,9,11,10,14,12,15,13,16,17,21,30,31,32,24,22,23,25,26,27,28,29,33/E:(2,3)(4,5)(22,23,24)(31,32)/F:m/E:m/CRV:29.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s6d7;s7;s10d12;d8s9;;s10;;s15;;s19;s11;s16d17;s8s15s19;s14d15;s17s18s20;s12;d16;d26;d26;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s24;/rC:10.6361,2.0037,0;10.1377,1.1367,0;10.1395,2.8717,0;9.1325,1.1377,0;9.1343,2.8727,0;.8679,-.4977,0;0,1.0056,0;7.0346,2.822,0;8.6257,2.0058,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;7.6257,2.0068,0;6.0754,1.505,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2068,1.0093,0;5.209,3.0209,0;4.3405,2.514,0;-.8653,-.5013,0;3.4748,.0023,0;6.0765,2.5121,0;7.0328,1.1926,0;4.3394,1.5082,0;.8679,2.5135,0;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;11.1361,2.0032,0;10.3879,.7038,0;10.3906,3.3041,0;8.8834,.7042,0;8.886,3.3067,0;.8677,-.9977,0;-.4337,1.2543,0;7.1896,3.2974,0;5.5272,.6254,0;4.8852,.6265,0;4.8873,3.4037,0;5.5316,3.403,0;3.8481,2.4267,0;4.1681,2.9833,0;7.1868,.7169,0;
Duplicates	CHEMBL5189256_p0_t1;CHEMBL5189256_p7_t0;CHEMBL5189256_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t1.sdf