CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193675_p7 (2536195)

Formula C₂₀H₁₉F₂N₂O₂

MW 357.38

InChIKey QSGJOOOIYPAIMR-QFRKDLGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.547

PSA 44.98

MR 102.345

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.47255

PM7_Total_Energy_ev -4598.38507

PM7_Electronic_Energy_ev -33034.20347

PM7_Dipole_Debye 11.36555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.318

PM7_LUMO_Energy_ev -5.08

PM7_COSMO_Area_square_ang 362.95

PM7_COSMO_Volue_cubic_ang 409.22

PM7_Electron_Affinity_ev 5.08

PM7_Ionization_Energy_ev 11.318

PM7_Energy_Gap_ev 6.238

PM7_Global_Hardness_ev 3.119

PM7_Global_Softness_ev 0.3206155819172812

PM7_Chemical_Potential_ev -8.199

PM7_Electronigativity_ev 8.199

PM7_Back_Donation_Energy_ev -0.77975

PM7_Electrophilicity_ev 10.776466976595062

OPENEYE_Name (~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

SMILES c1cc(ccc1N2CC3CC2C[NH+]3C=CC(=O)c4cc(ccc4O)F)F

Canonical_SMILES Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1cc(F)ccc1O

InChI 1/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/p+1/fC20H19F2N2O2/h23H/q+1

InChI_3D 1S/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/p+1/b8-7+/t16-,17-/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,13,14,7,16,18,17,11,12,9,19,20,8,10,15,25,26,22,21,24,23/E:(1,2)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;w13;s8s13;;;;s16s17;s16s18;s9s17s20;s14s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;s22;/rC:1.7306,.0063,0;.8664,-1.4981,0;-7.3855,2.6525,0;2.6022,-.4943,0;1.7381,-1.9988,0;-7.0449,3.5983,0;-5.4125,3.0104,0;-5.7531,2.0647,0;.8671,-.4981,0;-6.7378,1.8905,0;2.6104,-1.4995,0;-6.0567,3.782,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;-7.0766,.9497,0;3.4775,-1.9975,0;-5.7179,4.7229,0;1.7288,.5063,0;.4336,-1.7484,0;-7.8774,2.5633,0;3.034,-.2421,0;1.7377,-2.4988,0;-7.3687,3.9792,0;-4.9201,3.0975,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-6.7539,.5678,0;-1.9301,1.4872,0;

Duplicates CHEMBL5193675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.sdf

Formula	C₂₀H₁₉F₂N₂O₂
MW	357.38
InChIKey	QSGJOOOIYPAIMR-QFRKDLGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.547
PSA	44.98
MR	102.345
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.47255
PM7_Total_Energy_ev	-4598.38507
PM7_Electronic_Energy_ev	-33034.20347
PM7_Dipole_Debye	11.36555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.318
PM7_LUMO_Energy_ev	-5.08
PM7_COSMO_Area_square_ang	362.95
PM7_COSMO_Volue_cubic_ang	409.22
PM7_Electron_Affinity_ev	5.08
PM7_Ionization_Energy_ev	11.318
PM7_Energy_Gap_ev	6.238
PM7_Global_Hardness_ev	3.119
PM7_Global_Softness_ev	0.3206155819172812
PM7_Chemical_Potential_ev	-8.199
PM7_Electronigativity_ev	8.199
PM7_Back_Donation_Energy_ev	-0.77975
PM7_Electrophilicity_ev	10.776466976595062
OPENEYE_Name	(~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES	c1cc(ccc1N2CC3CC2C[NH+]3C=CC(=O)c4cc(ccc4O)F)F
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1cc(F)ccc1O
InChI	1/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/p+1/fC20H19F2N2O2/h23H/q+1
InChI_3D	1S/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/p+1/b8-7+/t16-,17-/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,13,14,7,16,18,17,11,12,9,19,20,8,10,15,25,26,22,21,24,23/E:(1,2)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;w13;s8s13;;;;s16s17;s16s18;s9s17s20;s14s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;s22;/rC:1.7306,.0063,0;.8664,-1.4981,0;-7.3855,2.6525,0;2.6022,-.4943,0;1.7381,-1.9988,0;-7.0449,3.5983,0;-5.4125,3.0104,0;-5.7531,2.0647,0;.8671,-.4981,0;-6.7378,1.8905,0;2.6104,-1.4995,0;-6.0567,3.782,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;-7.0766,.9497,0;3.4775,-1.9975,0;-5.7179,4.7229,0;1.7288,.5063,0;.4336,-1.7484,0;-7.8774,2.5633,0;3.034,-.2421,0;1.7377,-2.4988,0;-7.3687,3.9792,0;-4.9201,3.0975,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-6.7539,.5678,0;-1.9301,1.4872,0;
Duplicates	CHEMBL5193675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p7.sdf