CompChem-Database: details for selected entry

CHEMBL100952_p7 (1003)

FormulaC17H21N2O
MW269.37
InChIKeyFPVKDWNGSLXDRY-UGVOXENLNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms41
Number_Heavy_Atoms20
Number_Rings3
Number_Bonds43
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.31
logP2.9315
PSA27.91
MR90.1747
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol157.31276
PM7_Total_Energy_ev-3032.11648
PM7_Electronic_Energy_ev-22673.43647
PM7_Dipole_Debye4.60777
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.208
PM7_LUMO_Energy_ev-3.82
PM7_COSMO_Area_square_ang304.26
PM7_COSMO_Volue_cubic_ang347.15
PM7_Electron_Affinity_ev3.82
PM7_Ionization_Energy_ev11.208
PM7_Energy_Gap_ev7.388
PM7_Global_Hardness_ev3.694
PM7_Global_Softness_ev0.2707092582566324
PM7_Chemical_Potential_ev-7.514
PM7_Electronigativity_ev7.514
PM7_Back_Donation_Energy_ev-0.9235
PM7_Electrophilicity_ev7.642148890092042
OPENEYE_Name2-(4-benzylpiperazin-4-ium-1-yl)phenol
SMILESc1ccc(cc1)C[NH+]2CCN(CC2)c3ccccc3O
Canonical_SMILESOc1ccccc1N1CC[NH+](CC1)Cc1ccccc1
InChI1/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2/p+1/fC17H21N2O/h18H/q+1
InChI_3D1S/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2/p+1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s19;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.5679,4.563,0;-1.8949,3.4452,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.9043,3.6158,0;.8674,-1.4976,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.076,4.6522,0;-2.0664,2.9755,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.3043,-1.7514,0;1.1895,1.895,0;
DuplicatesCHEMBL100952_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.sdf