CompChem-Database: details for selected entry

CHEMBL100149_p0 (162)

FormulaC24H29FN2O3
MW412.5
InChIKeyAACJHFPFYOSUIH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms59
Number_Heavy_Atoms30
Number_Rings5
Number_Bonds63
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.79
logP3.3782
PSA45.17
MR120.425
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-96.55656
PM7_Total_Energy_ev-5061.83479
PM7_Electronic_Energy_ev-41457.59568
PM7_Dipole_Debye3.30331
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.624
PM7_LUMO_Energy_ev-0.234
PM7_COSMO_Area_square_ang426.39
PM7_COSMO_Volue_cubic_ang496.85
PM7_Electron_Affinity_ev0.234
PM7_Ionization_Energy_ev8.624
PM7_Energy_Gap_ev8.39
PM7_Global_Hardness_ev4.195
PM7_Global_Softness_ev0.23837902264600716
PM7_Chemical_Potential_ev-4.429
PM7_Electronigativity_ev4.429
PM7_Back_Donation_Energy_ev-1.04875
PM7_Electrophilicity_ev2.3380263408820023
OPENEYE_Name1-(1,3-benzodioxol-5-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]cyclohexanol
SMILESc1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5ccc(cc5)F)O)OCO2
Canonical_SMILESFc1ccc(cc1)CN1CCN(CC1)[C@@H]1CC[C@@](CC1)(O)c1ccc2c(c1)OCO2
InChI1/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2
InChI_3D1S/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2/t21-,24+
AuxInfo1/0/N:2,3,1,5,6,4,13,14,15,16,19,20,17,18,7,24,21,9,8,12,22,10,11,23,30,26,25,29,27,28/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;;s13;s14;;;s17;s18;;s13s14;s8s15s16;s9;s17s18s22;s19s20s24;s10s21;s11s21;s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s29;/rC:.4536,-6.0405,0;-.0001,4.0101,0;1.7349,4.0101,0;.461,-7.0461,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.2827,-6.043,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;.8674,5.523,0;1.2131,-3.186,0;-.1171,-2.072,0;.5677,-3.9566,0;-.7625,-2.8427,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6215,-8.6374,0;.8674,-2.2476,0;-.4234,-3.7889,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;.8674,6.523,0;.8855,-5.7885,0;-.4327,3.7595,0;2.1676,3.7595,0;.8944,-7.2954,0;-.4338,5.264,0;2.1686,5.264,0;-1.7159,-5.7934,0;1.6453,-2.9347,0;1.5352,-3.5684,0;-.5501,-1.822,0;.0544,-1.6024,0;1.0014,-4.2054,0;.399,-4.4273,0;-1.1962,-3.0914,0;-1.0835,-2.4594,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.5167,-9.1263,0;-2.0968,-8.7927,0;1.3596,-2.1598,0;1.3674,2.5126,0;.3674,2.5126,0;-2.4681,-3.7077,0;
DuplicatesCHEMBL100149_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.sdf