CompChem-Database: details for selected entry

CHEMBL5199813_p7 (2542806)

FormulaC27H30FN3O3
MW463.55
InChIKeyPTUWCOMLTLLKMO-VJSLDGLSNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms65
Number_Heavy_Atoms34
Number_Rings4
Number_Bonds68
Rotat_Bonds10
Unbranched_Chain3
Chiral_Centers1
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-0.53
logP4.1893
PSA67.1
MR140.277
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-49.0443
PM7_Total_Energy_ev-5628.81425
PM7_Electronic_Energy_ev-49919.46362
PM7_Dipole_Debye13.00816
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.992
PM7_LUMO_Energy_ev-1.559
PM7_COSMO_Area_square_ang479.76
PM7_COSMO_Volue_cubic_ang570.65
PM7_Electron_Affinity_ev1.559
PM7_Ionization_Energy_ev8.992
PM7_Energy_Gap_ev7.433
PM7_Global_Hardness_ev3.7165
PM7_Global_Softness_ev0.26907036189963673
PM7_Chemical_Potential_ev-5.2755
PM7_Electronigativity_ev5.2755
PM7_Back_Donation_Energy_ev-0.929125
PM7_Electrophilicity_ev3.7442352011300954
OPENEYE_Name(1~{S},2~{R},4~{S})-4-[(~{E})-cinnamyl]-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]piperazin-1-ium-2-carboxylate
SMILESc1ccc(cc1)C=CCN2CC[NH+](C(C2)C(=O)[O-])CCCc3c4cc(ccc4ncc3F)OC
Canonical_SMILESCOc1ccc2c(c1)c(CCC[N@H+]1CCN(C[C@@H]1C(=O)O)C/C=C/c1ccccc1)c(cn2)F
InChI1/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/f/h31H
InChI_3D1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/p+1/b9-5+/t26-/m1/s1
AuxInfo1/1/N:23,1,2,3,17,26,4,5,16,24,7,6,25,27,19,20,8,9,21,11,14,12,10,15,13,22,18,34,28,29,30,31,32,33/E:(3,4)(7,8)(32,33)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;s11;w16;;;s19;;s18s21;;s12;s17;s24;s26;s9d13;s19s21s25;s20s22s27;d18;s18;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-1.6406,-11.5415,0;-1.9783,-10.6003,0;-.6576,-11.7254,0;-1.3264,-9.8351,0;-.0057,-10.9603,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.3368,-10.0112,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;.3117,-9.25,0;-.0233,-8.3078,0;4.0208,-7.5552,0;.9362,-5.8441,0;1.588,-5.079,0;2.2567,-6.9691,0;2.9086,-6.2041,0;-1.732,-.0025,0;2.5983,-1.5053,0;.6253,-7.5466,0;2.5927,-2.5053,0;2.5872,-3.5053,0;2.6125,1.5125,0;1.2738,-6.7854,0;2.5774,-5.2552,0;3.6699,-8.4916,0;5.0072,-7.3908,0;-.8653,-.5013,0;4.3437,-.5122,0;-1.9649,-11.9221,0;-2.4702,-10.5105,0;-.4908,-12.1968,0;-1.4953,-9.3645,0;.4857,-11.0522,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;.8034,-9.3405,0;-.515,-8.2173,0;.5018,-6.0916,0;.6173,-5.459,0;1.1564,-4.8266,0;1.7608,-4.6098,0;2.6876,-7.2228,0;2.0813,-7.4374,0;3.3444,-5.959,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.0983,-1.5081,0;2.0983,-1.5025,0;.2447,-7.2223,0;1.0059,-7.8709,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0872,-3.508,0;2.0872,-3.5025,0;3.0706,-5.173,0;
DuplicatesCHEMBL5199813_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.sdf