CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193328_p0_t0 (2535818)

Formula C₂₁H₁₃F₄N₅O₃S

MW 491.42

InChIKey DCHONVWZMNPDGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 5.0859

PSA 128.92

MR 120.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.44094

PM7_Total_Energy_ev -6606.9033

PM7_Electronic_Energy_ev -48380.19057

PM7_Dipole_Debye 4.11427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -2.289

PM7_COSMO_Area_square_ang 435.47

PM7_COSMO_Volue_cubic_ang 495.78

PM7_Electron_Affinity_ev 2.289

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 6.882

PM7_Global_Hardness_ev 3.441

PM7_Global_Softness_ev 0.2906131938390003

PM7_Chemical_Potential_ev -5.73

PM7_Electronigativity_ev 5.73

PM7_Back_Donation_Energy_ev -0.86025

PM7_Electrophilicity_ev 4.770836965998257

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

SMILES c1cc(ccc1c2cn3c(n2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)c1cn2c(n1)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

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/h1-4,7-9H,5-6,10H2,(H,32,33)

AuxInfo 1/0/N:1,2,3,4,19,20,5,6,7,18,8,10,12,9,14,11,15,13,16,17,21,30,31,32,33,22,23,24,25,26,28,27,29,34/E:(1,2)(3,4)(23,24,25)(32,33)/CRV:30.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s5d6;s6;s3d4;s9d11;d7s8;;s9;;s15;;s19;s10;s14d15;s16d17;s7s15s19;s17s18s20;s11;s26;d16;d26;s12;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;/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;7.0328,1.1926,0;3.4748,.0023,0;6.0765,2.5121,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;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;

Duplicates CHEMBL5193328_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.sdf

Formula	C₂₁H₁₃F₄N₅O₃S
MW	491.42
InChIKey	DCHONVWZMNPDGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	5.0859
PSA	128.92
MR	120.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.44094
PM7_Total_Energy_ev	-6606.9033
PM7_Electronic_Energy_ev	-48380.19057
PM7_Dipole_Debye	4.11427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-2.289
PM7_COSMO_Area_square_ang	435.47
PM7_COSMO_Volue_cubic_ang	495.78
PM7_Electron_Affinity_ev	2.289
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	6.882
PM7_Global_Hardness_ev	3.441
PM7_Global_Softness_ev	0.2906131938390003
PM7_Chemical_Potential_ev	-5.73
PM7_Electronigativity_ev	5.73
PM7_Back_Donation_Energy_ev	-0.86025
PM7_Electrophilicity_ev	4.770836965998257
OPENEYE_Name	2-[2-(4-fluorophenyl)-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1c2cn3c(n2)CN(CC3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)c1cn2c(n1)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
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/h1-4,7-9H,5-6,10H2,(H,32,33)
AuxInfo	1/0/N:1,2,3,4,19,20,5,6,7,18,8,10,12,9,14,11,15,13,16,17,21,30,31,32,33,22,23,24,25,26,28,27,29,34/E:(1,2)(3,4)(23,24,25)(32,33)/CRV:30.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFSHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s5d6;s6;s3d4;s9d11;d7s8;;s9;;s15;;s19;s10;s14d15;s16d17;s7s15s19;s17s18s20;s11;s26;d16;d26;s12;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;/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;7.0328,1.1926,0;3.4748,.0023,0;6.0765,2.5121,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;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;
Duplicates	CHEMBL5193328_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193328_p0_t0.sdf