CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189607_t0 (2531699)

Formula C₂₂H₂₃FN₂O₅S₂

MW 478.55

InChIKey ZIMMWAFZQUYXRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 5.9747

PSA 131.64

MR 123.811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.39459

PM7_Total_Energy_ev -5676.29287

PM7_Electronic_Energy_ev -49327.00295

PM7_Dipole_Debye 5.00846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 417.27

PM7_COSMO_Volue_cubic_ang 546.36

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.922033436669619

OPENEYE_Name 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylsulfanyl]ethyl nitrate

SMILES c1cc(ccc1c2cc(c(n2c3ccc(cc3)F)C)CCSCCO[N+](=O)[O-])S(=O)(=O)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)S(=O)(=O)C)CCSCCO[N](=O)O

InChI 1/C22H23FN2O5S2/c1-16-18(11-13-31-14-12-30-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3

InChI_3D 1S/C22H24FN2O5S2/c1-16-18(11-13-31-14-12-30-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3,(H,26,27)

AuxInfo 1/0/N:17,18,1,2,5,6,3,4,7,8,19,20,21,22,9,16,10,11,13,12,14,15,30,23,24,25,26,27,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:25.5,32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s16;;s11;;s19;s20;s12s15s16;;s24;d24;;;s20s24;s13;s21s22;s14s18d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.712,.8203,0;-2.1766,2.4706,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.7857,2.7296,0;1.5883,-.8097,0;3.9355,-4.0486,0;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;5.517,-4.755,0;6.1038,-5.5648,0;5.9248,-3.842,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.5224,-4.8584,0;.4947,5.553,0;2.7619,-2.4292,0;-4.8345,2.421,0;-2.6072,.3314,0;-1.8046,2.8048,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-5.94,2.254,0;-5.6314,3.2052,0;-6.2613,2.8839,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9439,-3.5323,0;3.7536,-2.9455,0;

Duplicates CHEMBL5189607_t0;CHEMBL5189607_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.sdf

Formula	C₂₂H₂₃FN₂O₅S₂
MW	478.55
InChIKey	ZIMMWAFZQUYXRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	5.9747
PSA	131.64
MR	123.811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.39459
PM7_Total_Energy_ev	-5676.29287
PM7_Electronic_Energy_ev	-49327.00295
PM7_Dipole_Debye	5.00846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	417.27
PM7_COSMO_Volue_cubic_ang	546.36
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.922033436669619
OPENEYE_Name	2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylsulfanyl]ethyl nitrate
SMILES	c1cc(ccc1c2cc(c(n2c3ccc(cc3)F)C)CCSCCO[N+](=O)[O-])S(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)S(=O)(=O)C)CCSCCO[N](=O)O
InChI	1/C22H23FN2O5S2/c1-16-18(11-13-31-14-12-30-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3
InChI_3D	1S/C22H24FN2O5S2/c1-16-18(11-13-31-14-12-30-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3,(H,26,27)
AuxInfo	1/0/N:17,18,1,2,5,6,3,4,7,8,19,20,21,22,9,16,10,11,13,12,14,15,30,23,24,25,26,27,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:25.5,32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s16;;s11;;s19;s20;s12s15s16;;s24;d24;;;s20s24;s13;s21s22;s14s18d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-2.712,.8203,0;-2.1766,2.4706,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.7857,2.7296,0;1.5883,-.8097,0;3.9355,-4.0486,0;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;5.517,-4.755,0;6.1038,-5.5648,0;5.9248,-3.842,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.5224,-4.8584,0;.4947,5.553,0;2.7619,-2.4292,0;-4.8345,2.421,0;-2.6072,.3314,0;-1.8046,2.8048,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-5.94,2.254,0;-5.6314,3.2052,0;-6.2613,2.8839,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9439,-3.5323,0;3.7536,-2.9455,0;
Duplicates	CHEMBL5189607_t0;CHEMBL5189607_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189607_t0.sdf