CompChem-Database: details for selected entry

CHEMBL5199622_p7 (2542603)

FormulaC17H23FN3O
MW304.39
InChIKeyMLMVCQYIAGOODR-DYIVQTRXNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms45
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds48
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.67
logP1.1731
PSA44.87
MR89.4441
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol133.86328
PM7_Total_Energy_ev-3709.83763
PM7_Electronic_Energy_ev-27478.02945
PM7_Dipole_Debye7.66883
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.976
PM7_LUMO_Energy_ev-3.811
PM7_COSMO_Area_square_ang327.95
PM7_COSMO_Volue_cubic_ang377.15
PM7_Electron_Affinity_ev3.811
PM7_Ionization_Energy_ev11.976
PM7_Energy_Gap_ev8.165
PM7_Global_Hardness_ev4.0825
PM7_Global_Softness_ev0.2449479485609308
PM7_Chemical_Potential_ev-7.8935
PM7_Electronigativity_ev7.8935
PM7_Back_Donation_Energy_ev-1.020625
PM7_Electrophilicity_ev7.6310278322106555
OPENEYE_Name(6-fluoro-1~{H}-indol-3-yl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILESc1cc(cc2c1c(c[nH]2)C[NH2+]CC3(COC3)N4CCCC4)F
Canonical_SMILESFc1ccc2c(c1)[nH]cc2C[NH2+]CC1(COC1)N1CCCC1
InChI1/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2/p+1/fC17H23FN3O/h19H/q+1
InChI_3D1S/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2/p+1
AuxInfo1/1/N:9,10,2,1,11,12,3,16,4,17,13,14,6,8,5,7,15,22,20,18,19,21/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;;;s13s14;s6;s15;s4s7;s11s12s15;s16s17;s13s14;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;s20;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;1.1861,-6.3257,0;.8752,-5.3737,0;2.186,-6.3216,0;1.6832,-4.7818,0;4.4704,-5.7811,0;5.1124,-4.5211,0;4.1614,-4.8301,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;2.497,-5.3708,0;3.3117,-2.2146,0;5.4213,-5.4721,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;.6973,-6.4308,0;1.24,-6.8228,0;.6239,-4.9414,0;.4189,-5.5781,0;2.1348,-6.819,0;2.6751,-6.4255,0;2.0168,-4.4094,0;1.3474,-4.4113,0;3.9948,-5.9356,0;4.6248,-6.2566,0;5.5879,-4.3667,0;4.9579,-4.0456,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;3.7873,-2.0602,0;2.8362,-2.3691,0;
DuplicatesCHEMBL5199622_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p7.sdf