CompChem-Database: details for selected entry

CHEMBL5199949_p7 (2542944)

FormulaC29H34FN2O5
MW509.6
InChIKeyFSHFHBWUJFKAED-QFOJMEQJNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms71
Number_Heavy_Atoms37
Number_Rings4
Number_Bonds74
Rotat_Bonds14
Unbranched_Chain7
Chiral_Centers0
ONatoms7
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP5.5
logP4.6714
PSA93.63
MR140.25
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-16.07976
PM7_Total_Energy_ev-6327.40669
PM7_Electronic_Energy_ev-53168.86471
PM7_Dipole_Debye17.29481
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.112
PM7_LUMO_Energy_ev-3.737
PM7_COSMO_Area_square_ang547.49
PM7_COSMO_Volue_cubic_ang609.19
PM7_Electron_Affinity_ev3.737
PM7_Ionization_Energy_ev10.112
PM7_Energy_Gap_ev6.375
PM7_Global_Hardness_ev3.1875
PM7_Global_Softness_ev0.3137254901960784
PM7_Chemical_Potential_ev-6.9245
PM7_Electronigativity_ev6.9245
PM7_Back_Donation_Energy_ev-0.796875
PM7_Electrophilicity_ev7.521364745098039
OPENEYE_Name[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2-fluoro-phenyl]methyl-[6-(hydroxyamino)-6-oxo-hexyl]ammonium
SMILESc1cc(c(c(c1)COc2ccc(c(c2)F)C[NH2+]CCCCCC(=O)NO)C)c3ccc4c(c3)OCCO4
Canonical_SMILESONC(=O)CCCCC[NH2+]Cc1ccc(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
InChI1/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1/fC29H34FN2O5/h31-32H/q+1
InChI_3D1S/C29H33FN2O5/c1-20-23(6-5-7-25(20)21-10-12-27-28(16-21)36-15-14-35-27)19-37-24-11-9-22(26(30)17-24)18-31-13-4-2-3-8-29(33)32-34/h5-7,9-12,16-17,31,34H,2-4,8,13-15,18-19H2,1H3,(H,32,33)/p+1
AuxInfo1/1/N:22,27,26,28,1,4,2,25,5,3,7,6,29,20,21,8,9,23,24,14,10,13,12,17,11,18,15,16,19,37,31,30,32,35,33,34,36/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;s3d8;s2s10;d4;s5;d11s12;s6;s8d15;s7d9;s9d13;;;s20;s14;s13;s12;s19;s25;s26;s27;s28;s19;s23s29;d19;s15s20;s16s21;s30;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s31;/rC:-3.2494,-1.8801,0;-2.3841,-1.3789,0;;-3.2539,-2.8801,0;-4.1334,-7.3801,0;.8679,.5078,0;-3.2672,-6.8802,0;.8679,-1.5035,0;-4.1303,-5.3749,0;0,-1.0057,0;-1.5143,-1.8829,0;-2.3841,-3.3841,0;-5.0024,-6.8749,0;-1.5099,-2.888,0;1.7358,0,0;1.7371,-1.0057,0;-3.2613,-5.8802,0;-5.0053,-5.8697,0;-11.9309,-10.8743,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6446,-3.3893,0;-5.8684,-7.3748,0;-2.3886,-4.3841,0;-11.0648,-10.3744,0;-10.1988,-9.8744,0;-9.3327,-9.3745,0;-8.4666,-8.8746,0;-7.6006,-8.3746,0;-11.931,-11.8743,0;-6.7345,-7.8747,0;-12.7969,-10.3742,0;2.6012,.5067,0;2.6038,-1.5046,0;-12.797,-12.3742,0;-2.3931,-5.3841,0;-5.8698,-5.3671,0;-3.6821,-1.6295,0;-2.384,-.8789,0;-.4337,.2487,0;-3.6876,-3.1289,0;-4.1342,-7.8801,0;.8679,1.0078,0;-2.835,-7.1315,0;.8677,-2.0035,0;-4.1273,-4.8749,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.8953,-3.8219,0;-.394,-2.9567,0;-.212,-3.64,0;-5.6185,-7.8078,0;-6.1184,-6.9418,0;-1.8886,-4.3863,0;-2.8886,-4.3818,0;-11.3148,-9.9413,0;-10.8149,-10.8074,0;-10.4487,-9.4414,0;-9.9488,-10.3075,0;-9.5827,-8.9415,0;-9.0827,-9.8075,0;-8.7166,-8.4415,0;-8.2167,-9.3076,0;-7.8505,-7.9416,0;-7.3506,-8.8077,0;-11.498,-12.1243,0;-6.4845,-8.3078,0;-12.7971,-12.8742,0;-6.9845,-7.4417,0;
DuplicatesCHEMBL5199949_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199949_p7.sdf