CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102471_p0 (2616)

Formula C₂₂H₂₂F₂N₂O₄S

MW 448.49

InChIKey BMXMIHXNOZCZMR-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 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.9992

PSA 107.04

MR 114.168

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.47804

PM7_Total_Energy_ev -5660.02164

PM7_Electronic_Energy_ev -44569.79171

PM7_Dipole_Debye 3.90972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 432.46

PM7_COSMO_Volue_cubic_ang 514.28

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 2.7109962847419173

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[bis(4-fluorophenyl)methylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1cc(c(cc1C(CNC(c2ccc(cc2)F)c3ccc(cc3)F)O)NS(=O)(=O)C)O

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C22H22F2N2O4S/c1-31(29,30)26-19-12-16(6-11-20(19)27)21(28)13-25-22(14-2-7-17(23)8-3-14)15-4-9-18(24)10-5-15/h2-12,21-22,25-28H,13H2,1H3

InChI_3D 1S/C22H22F2N2O4S/c1-31(29,30)26-19-12-16(6-11-20(19)27)21(28)13-25-22(14-2-7-17(23)8-3-14)15-4-9-18(24)10-5-15/h2-12,21-22,25-28H,13H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:19,2,3,4,5,1,7,8,9,10,6,11,20,12,13,14,17,18,15,16,22,21,29,30,24,23,27,28,25,26,31/E:(2,3,4,5)(7,8,9,10)(14,15)(17,18)(23,24)(29,30)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s2d3;s4d5;s1d11;s11;s6d15;s7d8;s9d10;;;s12s13;s14s20;s15;s20s21;;;s16;s22;s17;s18;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;-3.2462,-3.8725,0;-2.3787,-5.375,0;-.4936,-5.8801,0;1.009,-5.0126,0;-.8675,1.5027,0;-4.1167,-4.3751,0;-3.2492,-5.8776,0;.009,-6.7507,0;1.5116,-5.8832,0;.8675,.4975,0;-2.3816,-4.375,0;.009,-5.0155,0;;.8675,1.5027,0;0,2.0104,0;-4.1226,-5.3802,0;1.0142,-6.7566,0;4.1147,1.3681,0;0,-2,0;-.866,-3.5,0;0,-1,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;-4.9887,-5.8802,0;1.5142,-7.6226,0;3.2502,1.8707,0;-1.3001,.2469,0;-3.2454,-3.3725,0;-1.9453,-5.6244,0;-.9936,-5.8794,0;1.2584,-4.5793,0;-1.3012,1.7514,0;-4.549,-4.1238,0;-3.2477,-6.3776,0;-.2422,-7.1829,0;2.0116,-5.8817,0;1.3001,.2469,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-.5,-2,0;.5,-2,0;-1.116,-3.067,0;-.5,-1,0;2.3871,2.8732,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates CHEMBL102471_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.sdf

Formula	C₂₂H₂₂F₂N₂O₄S
MW	448.49
InChIKey	BMXMIHXNOZCZMR-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	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.9992
PSA	107.04
MR	114.168
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.47804
PM7_Total_Energy_ev	-5660.02164
PM7_Electronic_Energy_ev	-44569.79171
PM7_Dipole_Debye	3.90972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	432.46
PM7_COSMO_Volue_cubic_ang	514.28
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	2.7109962847419173
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[bis(4-fluorophenyl)methylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(c(cc1C(CNC(c2ccc(cc2)F)c3ccc(cc3)F)O)NS(=O)(=O)C)O
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C22H22F2N2O4S/c1-31(29,30)26-19-12-16(6-11-20(19)27)21(28)13-25-22(14-2-7-17(23)8-3-14)15-4-9-18(24)10-5-15/h2-12,21-22,25-28H,13H2,1H3
InChI_3D	1S/C22H22F2N2O4S/c1-31(29,30)26-19-12-16(6-11-20(19)27)21(28)13-25-22(14-2-7-17(23)8-3-14)15-4-9-18(24)10-5-15/h2-12,21-22,25-28H,13H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:19,2,3,4,5,1,7,8,9,10,6,11,20,12,13,14,17,18,15,16,22,21,29,30,24,23,27,28,25,26,31/E:(2,3,4,5)(7,8,9,10)(14,15)(17,18)(23,24)(29,30)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s2d3;s4d5;s1d11;s11;s6d15;s7d8;s9d10;;;s12s13;s14s20;s15;s20s21;;;s16;s22;s17;s18;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;-3.2462,-3.8725,0;-2.3787,-5.375,0;-.4936,-5.8801,0;1.009,-5.0126,0;-.8675,1.5027,0;-4.1167,-4.3751,0;-3.2492,-5.8776,0;.009,-6.7507,0;1.5116,-5.8832,0;.8675,.4975,0;-2.3816,-4.375,0;.009,-5.0155,0;;.8675,1.5027,0;0,2.0104,0;-4.1226,-5.3802,0;1.0142,-6.7566,0;4.1147,1.3681,0;0,-2,0;-.866,-3.5,0;0,-1,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;-4.9887,-5.8802,0;1.5142,-7.6226,0;3.2502,1.8707,0;-1.3001,.2469,0;-3.2454,-3.3725,0;-1.9453,-5.6244,0;-.9936,-5.8794,0;1.2584,-4.5793,0;-1.3012,1.7514,0;-4.549,-4.1238,0;-3.2477,-6.3776,0;-.2422,-7.1829,0;2.0116,-5.8817,0;1.3001,.2469,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-.5,-2,0;.5,-2,0;-1.116,-3.067,0;-.5,-1,0;2.3871,2.8732,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	CHEMBL102471_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p0.sdf