CompChem-Database: details for selected entry

CHEMBL101045_s0_p0 (1107)

FormulaC22H30N2O6
MW418.49
InChIKeyCAZXYSDJORQGKT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms60
Number_Heavy_Atoms30
Number_Rings3
Number_Bonds62
Rotat_Bonds11
Unbranched_Chain2
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP1.37
logP1.9828
PSA83.86
MR120.99
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-161.83169
PM7_Total_Energy_ev-5248.78642
PM7_Electronic_Energy_ev-44282.66319
PM7_Dipole_Debye5.82278
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.978
PM7_LUMO_Energy_ev0.08
PM7_COSMO_Area_square_ang447.11
PM7_COSMO_Volue_cubic_ang507.76
PM7_Electron_Affinity_ev-0.08
PM7_Ionization_Energy_ev7.978
PM7_Energy_Gap_ev8.058
PM7_Global_Hardness_ev4.029
PM7_Global_Softness_ev0.2482005460412013
PM7_Chemical_Potential_ev-3.949
PM7_Electronigativity_ev3.949
PM7_Back_Donation_Energy_ev-1.00725
PM7_Electrophilicity_ev1.9352942417473318
OPENEYE_Name2-[4-[(2~{S})-2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]piperazin-1-yl]phenol
SMILESc1ccc(c(c1)N2CCN(CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)O
Canonical_SMILESCOc1cc(OC[C@H](CN2CCN(CC2)c2ccccc2O)O)cc(c1OC)OC
InChI1/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3
InChI_3D1S/C22H30N2O6/c1-27-20-12-17(13-21(28-2)22(20)29-3)30-15-16(25)14-23-8-10-24(11-9-23)18-6-4-5-7-19(18)26/h4-7,12-13,16,25-26H,8-11,14-15H2,1-3H3/t16-/m0/s1
AuxInfo1/0/N:17,18,19,1,2,3,4,15,16,13,14,5,6,20,21,22,9,7,8,10,11,12,24,23,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(12,13)(20,21)(27,28)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;s20s21;s7s13s14;s15s16s20;s8;s22;s10s17;s11s18;s12s19;s9s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.7305,7.0126,0;2.598,5.5101,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.7334,6.0126,0;2.6011,7.5152,0;3.4686,6.0127,0;3.4745,7.0178,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7306,9.0127,0;5.2006,6.0076,0;4.3405,8.5178,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-.1326,3.5126,0;2.5981,8.5152,0;4.3331,5.5101,0;4.3405,7.5178,0;.8674,5.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.2971,7.262,0;2.5973,5.0101,0;-.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;1.4819,8.5789,0;1.9793,9.4464,0;1.2969,9.2614,0;4.9519,6.4413,0;5.4493,5.5738,0;5.6343,6.2563,0;3.8405,8.5178,0;4.8405,8.5178,0;4.3405,9.0178,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;-1.3043,-1.7514,0;-.3826,3.0796,0;
DuplicatesCHEMBL101045_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101045_s0_p0.sdf