CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110612 (11473)

Formula C₁₉H₁₅F₂NO₂S

MW 359.39

InChIKey NNVCGCWOBZTSDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.4865

PSA 55.41

MR 93.085

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.03729

PM7_Total_Energy_ev -4420.5309

PM7_Electronic_Energy_ev -31350.99249

PM7_Dipole_Debye 5.549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 336.05

PM7_COSMO_Volue_cubic_ang 402.03

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 3.3984158539288485

OPENEYE_Name 3-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-4-methyl-pyridine

SMILES c1cc(ccc1c2cc(c(cc2c3cnccc3C)F)F)S(=O)(=O)C

Canonical_SMILES Fc1cc(c(cc1F)c1ccc(cc1)S(=O)(=O)C)c1cnccc1C

InChI 1/C19H15F2NO2S/c1-12-7-8-22-11-17(12)16-10-19(21)18(20)9-15(16)13-3-5-14(6-4-13)25(2,23)24/h3-11H,1-2H3

InChI_3D 1S/C19H15F2NO2S/c1-12-7-8-22-11-17(12)16-10-19(21)18(20)9-15(16)13-3-5-14(6-4-13)25(2,23)24/h3-11H,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,8,6,7,9,14,10,17,11,12,13,15,16,23,24,20,21,22,25/E:(3,4)(5,6)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;s1d2;d6s10;d7s11;s9s12;s5d13;s6;s7d15;s3d4;s14;;s8d9;;;s15;s16;s17s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;/rC:2.3818,1.6153,0;4.1168,1.6153,0;2.3818,2.6205,0;4.1168,2.6205,0;-.8675,.4975,0;4.1168,-.3797,0;2.3818,-1.3849,0;-.8675,1.5027,0;.8675,1.5027,0;3.2493,1.1178,0;3.2493,.1178,0;2.3818,-.3797,0;.8675,.4975,0;;4.1168,-1.3849,0;3.2493,-1.8926,0;3.2493,3.1282,0;0,-1,0;3.2493,5.1282,0;0,2.0104,0;2.2493,4.1282,0;4.2493,4.1282,0;4.9843,-1.8823,0;3.2493,-2.8926,0;3.2493,4.1282,0;1.9491,1.3647,0;4.5494,1.3647,0;1.948,2.8692,0;4.5505,2.8692,0;-1.3001,.2469,0;4.5494,-.1291,0;1.948,-1.6336,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.7493,5.1282,0;3.7493,5.1282,0;3.2493,5.6282,0;

Duplicates CHEMBL110612

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.sdf

Formula	C₁₉H₁₅F₂NO₂S
MW	359.39
InChIKey	NNVCGCWOBZTSDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.4865
PSA	55.41
MR	93.085
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.03729
PM7_Total_Energy_ev	-4420.5309
PM7_Electronic_Energy_ev	-31350.99249
PM7_Dipole_Debye	5.549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	336.05
PM7_COSMO_Volue_cubic_ang	402.03
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	3.3984158539288485
OPENEYE_Name	3-[4,5-difluoro-2-(4-methylsulfonylphenyl)phenyl]-4-methyl-pyridine
SMILES	c1cc(ccc1c2cc(c(cc2c3cnccc3C)F)F)S(=O)(=O)C
Canonical_SMILES	Fc1cc(c(cc1F)c1ccc(cc1)S(=O)(=O)C)c1cnccc1C
InChI	1/C19H15F2NO2S/c1-12-7-8-22-11-17(12)16-10-19(21)18(20)9-15(16)13-3-5-14(6-4-13)25(2,23)24/h3-11H,1-2H3
InChI_3D	1S/C19H15F2NO2S/c1-12-7-8-22-11-17(12)16-10-19(21)18(20)9-15(16)13-3-5-14(6-4-13)25(2,23)24/h3-11H,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,8,6,7,9,14,10,17,11,12,13,15,16,23,24,20,21,22,25/E:(3,4)(5,6)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;s1d2;d6s10;d7s11;s9s12;s5d13;s6;s7d15;s3d4;s14;;s8d9;;;s15;s16;s17s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;/rC:2.3818,1.6153,0;4.1168,1.6153,0;2.3818,2.6205,0;4.1168,2.6205,0;-.8675,.4975,0;4.1168,-.3797,0;2.3818,-1.3849,0;-.8675,1.5027,0;.8675,1.5027,0;3.2493,1.1178,0;3.2493,.1178,0;2.3818,-.3797,0;.8675,.4975,0;;4.1168,-1.3849,0;3.2493,-1.8926,0;3.2493,3.1282,0;0,-1,0;3.2493,5.1282,0;0,2.0104,0;2.2493,4.1282,0;4.2493,4.1282,0;4.9843,-1.8823,0;3.2493,-2.8926,0;3.2493,4.1282,0;1.9491,1.3647,0;4.5494,1.3647,0;1.948,2.8692,0;4.5505,2.8692,0;-1.3001,.2469,0;4.5494,-.1291,0;1.948,-1.6336,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.7493,5.1282,0;3.7493,5.1282,0;3.2493,5.6282,0;
Duplicates	CHEMBL110612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110612.sdf