CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102471_p7 (2617)

Formula C₂₂H₂₃F₂N₂O₄S

MW 449.49

InChIKey BMXMIHXNOZCZMR-WATAMQISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.5821

PSA 111.62

MR 115.426

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.31957

PM7_Total_Energy_ev -5667.27512

PM7_Electronic_Energy_ev -46664.66765

PM7_Dipole_Debye 12.73221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.936

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 408.18

PM7_COSMO_Volue_cubic_ang 511.65

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 11.936

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -7.89

PM7_Electronigativity_ev 7.89

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 7.693042511122096

OPENEYE_Name bis(4-fluorophenyl)methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(c2ccc(cc2)F)c3ccc(cc3)F)O)NS(=O)(=O)C)O

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[NH2+]C[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/p+1/fC22H23F2N2O4S/h25H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;-2.2475,-4.8675,0;-2.2475,-3.1325,0;2.2475,-3.1325,0;2.2475,-4.8675,0;-.8675,1.5027,0;-3.2527,-4.8675,0;-3.2527,-3.1325,0;3.2527,-3.1325,0;3.2527,-4.8675,0;.8675,.4975,0;-1.75,-4,0;1.75,-4,0;;.8675,1.5027,0;0,2.0104,0;-3.7604,-4,0;3.7604,-4,0;4.1147,1.3681,0;0,-2,0;0,-4,0;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;-4.7604,-4,0;4.7604,-4,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.9969,-5.3001,0;-1.9969,-2.6999,0;1.9969,-2.6999,0;1.9969,-5.3002,0;-1.3012,1.7514,0;-3.5014,-5.3012,0;-3.5014,-2.6988,0;3.5014,-2.6988,0;3.5014,-5.3012,0;1.3001,.2469,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;.5,-2,0;-.5,-2,0;0,-4.5,0;-.5,-1,0;2.3871,2.8732,0;.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;-.5,-3,0;

Duplicates CHEMBL102471_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.sdf

Formula	C₂₂H₂₃F₂N₂O₄S
MW	449.49
InChIKey	BMXMIHXNOZCZMR-WATAMQISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.5821
PSA	111.62
MR	115.426
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.31957
PM7_Total_Energy_ev	-5667.27512
PM7_Electronic_Energy_ev	-46664.66765
PM7_Dipole_Debye	12.73221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.936
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	408.18
PM7_COSMO_Volue_cubic_ang	511.65
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	11.936
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-7.89
PM7_Electronigativity_ev	7.89
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	7.693042511122096
OPENEYE_Name	bis(4-fluorophenyl)methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(c2ccc(cc2)F)c3ccc(cc3)F)O)NS(=O)(=O)C)O
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[NH2+]C[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/p+1/fC22H23F2N2O4S/h25H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;-2.2475,-4.8675,0;-2.2475,-3.1325,0;2.2475,-3.1325,0;2.2475,-4.8675,0;-.8675,1.5027,0;-3.2527,-4.8675,0;-3.2527,-3.1325,0;3.2527,-3.1325,0;3.2527,-4.8675,0;.8675,.4975,0;-1.75,-4,0;1.75,-4,0;;.8675,1.5027,0;0,2.0104,0;-3.7604,-4,0;3.7604,-4,0;4.1147,1.3681,0;0,-2,0;0,-4,0;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;-4.7604,-4,0;4.7604,-4,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.9969,-5.3001,0;-1.9969,-2.6999,0;1.9969,-2.6999,0;1.9969,-5.3002,0;-1.3012,1.7514,0;-3.5014,-5.3012,0;-3.5014,-2.6988,0;3.5014,-2.6988,0;3.5014,-5.3012,0;1.3001,.2469,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;.5,-2,0;-.5,-2,0;0,-4.5,0;-.5,-1,0;2.3871,2.8732,0;.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;-.5,-3,0;
Duplicates	CHEMBL102471_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102471_p7.sdf