CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185570_t0 (2527364)

Formula C₂₃H₁₈F₃N₅O₃S

MW 501.49

InChIKey RUGHFSMBPGQMLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 3.53

logP 6.0277

PSA 128.92

MR 129.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.12201

PM7_Total_Energy_ev -6454.29009

PM7_Electronic_Energy_ev -51567.21184

PM7_Dipole_Debye 9.30885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 458.33

PM7_COSMO_Volue_cubic_ang 530.11

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.674

PM7_Electronigativity_ev 5.674

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 4.423505908216543

OPENEYE_Name 2-(3-isopropyl-2-phenyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)c2nc3c(n2C(C)C)CN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES CC(n1c2CN(Cc2nc1c1ccccc1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C

InChI 1/C23H18F3N5O3S/c1-12(2)30-18-11-29(10-16(18)27-20(30)13-6-4-3-5-7-13)22-28-21(32)15-8-14(23(24,25)26)9-17(31(33)34)19(15)35-22/h3-9,12H,10-11H2,1-2H3

InChI_3D 1S/C23H19F3N5O3S/c1-12(2)30-18-11-29(10-16(18)27-20(30)13-6-4-3-5-7-13)22-28-21(32)15-8-14(23(24,25)26)9-17(31(33)34)19(15)35-22/h3-9,12H,10-11H2,1-2H3,(H,33,34)

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,18,19,22,8,10,9,13,11,14,12,15,16,17,23,32,33,34,24,25,27,26,28,30,29,31,35/E:(1,2)(4,5)(6,7)(24,25,26)(33,34)/CRV:31.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6d7;s7;s9d11;;d13;s8;s9;;s13;s14;;;s20s21;s10;s13d15;s16d17;s14s15s22;s17s18s19;s11;s28;d16;d28;s23;s23;s23;s12s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:9.6191,4.5575,0;8.7541,5.0594,0;9.6227,3.5575,0;7.8839,4.5562,0;8.7525,3.0543,0;.8679,-.4977,0;0,1.0056,0;7.8787,3.5511,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;5.4218,2.711,0;5.9221,1.8451,0;7.0131,3.0504,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4437,2.5027,0;5.2531,1.1018,0;8.9491,.2067,0;7.5367,.1352,0;8.2071,.8772,0;-.8653,-.5013,0;6.0941,3.4588,0;3.4748,.0023,0;6.9087,2.0504,0;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;10.0519,4.8078,0;8.7545,5.5594,0;10.0562,3.3085,0;7.4515,4.8072,0;8.7544,2.5543,0;.8677,-.9977,0;-.4337,1.2543,0;4.3912,3,0;3.9437,2.5026,0;5.0033,.6687,0;5.6577,.808,0;9.2843,.5777,0;8.6139,-.1642,0;9.3201,-.1285,0;7.1657,.4704,0;7.9077,-.2,0;7.2015,-.2358,0;8.5424,1.2482,0;

Duplicates CHEMBL5185570_t0;CHEMBL5185570_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.sdf

Formula	C₂₃H₁₈F₃N₅O₃S
MW	501.49
InChIKey	RUGHFSMBPGQMLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	3.53
logP	6.0277
PSA	128.92
MR	129.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.12201
PM7_Total_Energy_ev	-6454.29009
PM7_Electronic_Energy_ev	-51567.21184
PM7_Dipole_Debye	9.30885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	458.33
PM7_COSMO_Volue_cubic_ang	530.11
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.674
PM7_Electronigativity_ev	5.674
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	4.423505908216543
OPENEYE_Name	2-(3-isopropyl-2-phenyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)c2nc3c(n2C(C)C)CN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CC(n1c2CN(Cc2nc1c1ccccc1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C
InChI	1/C23H18F3N5O3S/c1-12(2)30-18-11-29(10-16(18)27-20(30)13-6-4-3-5-7-13)22-28-21(32)15-8-14(23(24,25)26)9-17(31(33)34)19(15)35-22/h3-9,12H,10-11H2,1-2H3
InChI_3D	1S/C23H19F3N5O3S/c1-12(2)30-18-11-29(10-16(18)27-20(30)13-6-4-3-5-7-13)22-28-21(32)15-8-14(23(24,25)26)9-17(31(33)34)19(15)35-22/h3-9,12H,10-11H2,1-2H3,(H,33,34)
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,18,19,22,8,10,9,13,11,14,12,15,16,17,23,32,33,34,24,25,27,26,28,30,29,31,35/E:(1,2)(4,5)(6,7)(24,25,26)(33,34)/CRV:31.5/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6d7;s7;s9d11;;d13;s8;s9;;s13;s14;;;s20s21;s10;s13d15;s16d17;s14s15s22;s17s18s19;s11;s28;d16;d28;s23;s23;s23;s12s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:9.6191,4.5575,0;8.7541,5.0594,0;9.6227,3.5575,0;7.8839,4.5562,0;8.7525,3.0543,0;.8679,-.4977,0;0,1.0056,0;7.8787,3.5511,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;5.4218,2.711,0;5.9221,1.8451,0;7.0131,3.0504,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4437,2.5027,0;5.2531,1.1018,0;8.9491,.2067,0;7.5367,.1352,0;8.2071,.8772,0;-.8653,-.5013,0;6.0941,3.4588,0;3.4748,.0023,0;6.9087,2.0504,0;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;10.0519,4.8078,0;8.7545,5.5594,0;10.0562,3.3085,0;7.4515,4.8072,0;8.7544,2.5543,0;.8677,-.9977,0;-.4337,1.2543,0;4.3912,3,0;3.9437,2.5026,0;5.0033,.6687,0;5.6577,.808,0;9.2843,.5777,0;8.6139,-.1642,0;9.3201,-.1285,0;7.1657,.4704,0;7.9077,-.2,0;7.2015,-.2358,0;8.5424,1.2482,0;
Duplicates	CHEMBL5185570_t0;CHEMBL5185570_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185570_t0.sdf