CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186212_t0 (2528042)

Formula C₂₁H₂₁FN₂O₆S

MW 448.47

InChIKey QGFFHLIIWDKKGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

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 2.12

logP 5.2156

PSA 115.57

MR 112.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.61656

PM7_Total_Energy_ev -5644.4538

PM7_Electronic_Energy_ev -44158.08361

PM7_Dipole_Debye 8.30408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 432.98

PM7_COSMO_Volue_cubic_ang 503.44

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.1787054511993906

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

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

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

InChI 1/C21H21FN2O6S/c1-15-17(11-12-29-14-30-24(25)26)13-21(23(15)19-7-5-18(22)6-8-19)16-3-9-20(10-4-16)31(2,27)28/h3-10,13H,11-12,14H2,1-2H3

InChI_3D 1S/C21H22FN2O6S/c1-15-17(11-12-29-14-30-24(25)26)13-21(23(15)19-7-5-18(22)6-8-19)16-3-9-20(10-4-16)31(2,27)28/h3-10,13H,11-12,14H2,1-2H3,(H,25,26)

AuxInfo 1/0/N:17,18,1,2,5,6,3,4,7,8,19,20,9,21,16,10,11,13,12,14,15,30,22,23,24,25,26,27,28,29,31/E:(3,4)(5,6)(7,8)(9,10)(25,26)(27,28)/CRV:24.5,31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s16;;s11;s19;;s12s15s16;;s23;d23;;;s20s21;s21s23;s13;s14s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/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;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;4.9302,-3.9453,0;5.517,-4.755,0;5.338,-3.0322,0;-5.1431,1.4698,0;-4.5259,3.3722,0;2.7619,-2.4292,0;3.9355,-4.0486,0;.4947,5.553,0;-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;2.58,-1.326,0;1.7703,-1.9129,0;3.7536,-2.9455,0;2.9439,-3.5323,0;

Duplicates CHEMBL5186212_t0;CHEMBL5186212_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.sdf

Formula	C₂₁H₂₁FN₂O₆S
MW	448.47
InChIKey	QGFFHLIIWDKKGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
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	2.12
logP	5.2156
PSA	115.57
MR	112.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.61656
PM7_Total_Energy_ev	-5644.4538
PM7_Electronic_Energy_ev	-44158.08361
PM7_Dipole_Debye	8.30408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	432.98
PM7_COSMO_Volue_cubic_ang	503.44
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.1787054511993906
OPENEYE_Name	2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxymethyl nitrate
SMILES	c1cc(ccc1c2cc(c(n2c3ccc(cc3)F)C)CCOCO[N+](=O)[O-])S(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)c(cc1c1ccc(cc1)S(=O)(=O)C)CCOCO[N](=O)O
InChI	1/C21H21FN2O6S/c1-15-17(11-12-29-14-30-24(25)26)13-21(23(15)19-7-5-18(22)6-8-19)16-3-9-20(10-4-16)31(2,27)28/h3-10,13H,11-12,14H2,1-2H3
InChI_3D	1S/C21H22FN2O6S/c1-15-17(11-12-29-14-30-24(25)26)13-21(23(15)19-7-5-18(22)6-8-19)16-3-9-20(10-4-16)31(2,27)28/h3-10,13H,11-12,14H2,1-2H3,(H,25,26)
AuxInfo	1/0/N:17,18,1,2,5,6,3,4,7,8,19,20,9,21,16,10,11,13,12,14,15,30,22,23,24,25,26,27,28,29,31/E:(3,4)(5,6)(7,8)(9,10)(25,26)(27,28)/CRV:24.5,31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s16;;s11;s19;;s12s15s16;;s23;d23;;;s20s21;s21s23;s13;s14s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/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;2.1751,-1.6195,0;3.3487,-3.2389,0;.5008,1.5426,0;4.9302,-3.9453,0;5.517,-4.755,0;5.338,-3.0322,0;-5.1431,1.4698,0;-4.5259,3.3722,0;2.7619,-2.4292,0;3.9355,-4.0486,0;.4947,5.553,0;-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;2.58,-1.326,0;1.7703,-1.9129,0;3.7536,-2.9455,0;2.9439,-3.5323,0;
Duplicates	CHEMBL5186212_t0;CHEMBL5186212_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186212_t0.sdf