CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193328_p0_t1 (2535819)

Formula C₂₁H₁₄F₄N₅O₃S

MW 492.43

InChIKey DCHONVWZMNPDGG-BZBFZAIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 34

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 4.56

logP 5.4087

PSA 127.98

MR 122.633

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.40764

PM7_Total_Energy_ev -6613.80388

PM7_Electronic_Energy_ev -49018.03262

PM7_Dipole_Debye 18.70129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.419

PM7_LUMO_Energy_ev -4.682

PM7_COSMO_Area_square_ang 439.13

PM7_COSMO_Volue_cubic_ang 501.25

PM7_Electron_Affinity_ev 4.682

PM7_Ionization_Energy_ev 12.419

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -8.5505

PM7_Electronigativity_ev 8.5505

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 9.449534735685667

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

SMILES c1cc(ccc1c2cn3c([nH+]2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)N(=O)=O)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)c1cn2c([nH]1)CN(CC2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O

InChI 1/C21H13F4N5O3S/c22-13-3-1-11(2-4-13)15-9-28-5-6-29(10-17(28)26-15)20-27-19(31)14-7-12(21(23,24)25)8-16(30(32)33)18(14)34-20/h1-4,7-9H,5-6,10H2/p+1/fC21H14F4N5O3S/h26H/q+1

InChI_3D 1S/C21H14F4N5O3S/c22-13-3-1-11(2-4-13)15-9-28-5-6-29(10-17(28)26-15)20-27-19(31)14-7-12(21(23,24)25)8-16(30(32)33)18(14)34-20/h1-4,7-9,26H,5-6,10H2

AuxInfo 1/1/N:1,2,3,4,19,20,5,6,7,18,8,10,12,9,14,11,15,13,16,17,21,30,31,32,33,24,22,23,25,26,27,28,29,34/E:(1,2)(3,4)(23,24,25)(32,33)/F:m/E:m/CRV:30.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s5d6;s6;s3d4;s9d11;d7s8;;s9;;s15;;s19;s10;s16d17;s7s15s19;s14d15;s17s18s20;s11;d16;d26;d26;s12;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s24;/rC:9.1241,2.8727,0;9.1223,1.1377,0;10.1293,2.8717,0;10.1275,1.1367,0;.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;10.6361,2.0037,0;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;11.6361,2.0027,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.8739,3.3057,0;8.8712,.7054,0;10.3785,3.3052,0;10.3758,.7027,0;.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 CHEMBL5193328_p0_t1;CHEMBL5193328_p7_t0;CHEMBL5193328_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.sdf

Formula	C₂₁H₁₄F₄N₅O₃S
MW	492.43
InChIKey	DCHONVWZMNPDGG-BZBFZAIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	34
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	4.56
logP	5.4087
PSA	127.98
MR	122.633
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.40764
PM7_Total_Energy_ev	-6613.80388
PM7_Electronic_Energy_ev	-49018.03262
PM7_Dipole_Debye	18.70129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.419
PM7_LUMO_Energy_ev	-4.682
PM7_COSMO_Area_square_ang	439.13
PM7_COSMO_Volue_cubic_ang	501.25
PM7_Electron_Affinity_ev	4.682
PM7_Ionization_Energy_ev	12.419
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-8.5505
PM7_Electronigativity_ev	8.5505
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	9.449534735685667
OPENEYE_Name	2-[2-(4-fluorophenyl)-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1c2cn3c([nH+]2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)N(=O)=O)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)c1cn2c([nH]1)CN(CC2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O
InChI	1/C21H13F4N5O3S/c22-13-3-1-11(2-4-13)15-9-28-5-6-29(10-17(28)26-15)20-27-19(31)14-7-12(21(23,24)25)8-16(30(32)33)18(14)34-20/h1-4,7-9H,5-6,10H2/p+1/fC21H14F4N5O3S/h26H/q+1
InChI_3D	1S/C21H14F4N5O3S/c22-13-3-1-11(2-4-13)15-9-28-5-6-29(10-17(28)26-15)20-27-19(31)14-7-12(21(23,24)25)8-16(30(32)33)18(14)34-20/h1-4,7-9,26H,5-6,10H2
AuxInfo	1/1/N:1,2,3,4,19,20,5,6,7,18,8,10,12,9,14,11,15,13,16,17,21,30,31,32,33,24,22,23,25,26,27,28,29,34/E:(1,2)(3,4)(23,24,25)(32,33)/F:m/E:m/CRV:30.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s5d6;s6;s3d4;s9d11;d7s8;;s9;;s15;;s19;s10;s16d17;s7s15s19;s14d15;s17s18s20;s11;d16;d26;d26;s12;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s24;/rC:9.1241,2.8727,0;9.1223,1.1377,0;10.1293,2.8717,0;10.1275,1.1367,0;.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;10.6361,2.0037,0;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;11.6361,2.0027,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.8739,3.3057,0;8.8712,.7054,0;10.3785,3.3052,0;10.3758,.7027,0;.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	CHEMBL5193328_p0_t1;CHEMBL5193328_p7_t0;CHEMBL5193328_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t1.sdf