CompChem-Database: details for selected entry

CHEMBL100074_s0_p7 (76)

FormulaC30H31F2N2O3
MW505.59
InChIKeyUOQLSPFWTCFDKF-COSXECBTNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms68
Number_Heavy_Atoms37
Number_Rings4
Number_Bonds71
Rotat_Bonds10
Unbranched_Chain4
Chiral_Centers1
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP5.97
logP5.92878
PSA63.76
MR142.258
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol27.32257
PM7_Total_Energy_ev-6284.57285
PM7_Electronic_Energy_ev-62907.68053
PM7_Dipole_Debye13.98916
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.937
PM7_LUMO_Energy_ev-3.375
PM7_COSMO_Area_square_ang442.33
PM7_COSMO_Volue_cubic_ang621.24
PM7_Electron_Affinity_ev3.375
PM7_Ionization_Energy_ev11.937
PM7_Energy_Gap_ev8.562
PM7_Global_Hardness_ev4.281
PM7_Global_Softness_ev0.233590282644242
PM7_Chemical_Potential_ev-7.656
PM7_Electronigativity_ev7.656
PM7_Back_Donation_Energy_ev-1.07025
PM7_Electrophilicity_ev6.845869656622284
OPENEYE_Name2-[(1~{S},3~{S})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-1-ium-3-yl]-2,2-bis(4-fluorophenyl)acetonitrile
SMILESC(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CC[NH+](C3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILESN#CC([C@@H]1CC[N@H+](C1)CCCOc1ccc(cc1OC)C(=O)C)(c1ccc(cc1)F)c1ccc(cc1)F
InChI1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/fC30H31F2N2O3/h34H/q+1
InChI_3D1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/t25-/m1/s1
AuxInfo1/1/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:2.9222,.6112,0;-1.0879,7.1773,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;-1.3949,6.2256,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;-2.7377,7.7147,0;-1.7543,7.923,0;4.4238,-.7332,0;2.3461,-2.0778,0;-2.3783,6.0174,0;-3.0546,6.7609,0;6.3896,-1.1543,0;1.9249,-4.0436,0;-1.4431,8.8733,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1106,9.618,0;-4.3427,5.6029,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;-.4645,9.079,0;-4.033,6.5537,0;-2.6852,5.0656,0;7.3674,-1.3638,0;1.7154,-5.0214,0;-.5987,7.2809,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;-1.0601,5.8542,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;-3.0708,8.0876,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4829,9.2842,0;-1.7383,9.9517,0;-2.4443,9.9903,0;-3.8673,5.448,0;-4.8181,5.7578,0;-4.4976,5.1275,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;
DuplicatesCHEMBL100074_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.sdf