CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189256_p0_t0 (2531314)

Formula C₂₁H₁₄F₃N₅O₃S

MW 473.43

InChIKey LZXXXCYMFRUMLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.9468

PSA 128.92

MR 120.132

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.34109

PM7_Total_Energy_ev -6154.682

PM7_Electronic_Energy_ev -46053.19105

PM7_Dipole_Debye 4.41632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -2.238

PM7_COSMO_Area_square_ang 428.26

PM7_COSMO_Volue_cubic_ang 484.95

PM7_Electron_Affinity_ev 2.238

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 4.672726130838368

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

SMILES c1ccc(cc1)c2cn3c(n2)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)nc(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

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/h1-5,8-10H,6-7,11H2,(H,31,32)

AuxInfo 1/0/N:1,2,3,4,5,19,20,6,7,8,18,9,11,10,14,12,15,13,16,17,21,30,31,32,22,23,24,25,26,28,27,29,33/E:(2,3)(4,5)(22,23,24)(31,32)/CRV:29.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s6d7;s7;s10d12;d8s9;;s10;;s15;;s19;s11;s14d15;s16d17;s8s15s19;s17s18s20;s12;s26;d16;d26;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;/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;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;-.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;8.8833,.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;

Duplicates CHEMBL5189256_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.sdf

Formula	C₂₁H₁₄F₃N₅O₃S
MW	473.43
InChIKey	LZXXXCYMFRUMLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.9468
PSA	128.92
MR	120.132
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.34109
PM7_Total_Energy_ev	-6154.682
PM7_Electronic_Energy_ev	-46053.19105
PM7_Dipole_Debye	4.41632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-2.238
PM7_COSMO_Area_square_ang	428.26
PM7_COSMO_Volue_cubic_ang	484.95
PM7_Electron_Affinity_ev	2.238
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	4.672726130838368
OPENEYE_Name	8-nitro-2-(2-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)c2cn3c(n2)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)nc(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
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/h1-5,8-10H,6-7,11H2,(H,31,32)
AuxInfo	1/0/N:1,2,3,4,5,19,20,6,7,8,18,9,11,10,14,12,15,13,16,17,21,30,31,32,22,23,24,25,26,28,27,29,33/E:(2,3)(4,5)(22,23,24)(31,32)/CRV:29.5/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s6d7;s7;s10d12;d8s9;;s10;;s15;;s19;s11;s14d15;s16d17;s8s15s19;s17s18s20;s12;s26;d16;d26;s21;s21;s21;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;/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;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;-.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;8.8833,.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;
Duplicates	CHEMBL5189256_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189256_p0_t0.sdf