CompChem-Database: details for selected entry

CHEMBL100261 (285)

FormulaC26H25FO3
MW404.48
InChIKeyCQSBJVYUEJFCQP-PKRZOPRNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms55
Number_Heavy_Atoms30
Number_Rings4
Number_Bonds58
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations1
XLogP30
XLogP6.33
logP6.2571
PSA54.37
MR117.166
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-136.39743
PM7_Total_Energy_ev-4883.21738
PM7_Electronic_Energy_ev-40661.35189
PM7_Dipole_Debye5.71601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.105
PM7_LUMO_Energy_ev-1.419
PM7_COSMO_Area_square_ang409.97
PM7_COSMO_Volue_cubic_ang491.06
PM7_Electron_Affinity_ev1.419
PM7_Ionization_Energy_ev9.105
PM7_Energy_Gap_ev7.686
PM7_Global_Hardness_ev3.843
PM7_Global_Softness_ev0.2602133749674733
PM7_Chemical_Potential_ev-5.262
PM7_Electronigativity_ev5.262
PM7_Back_Donation_Energy_ev-0.96075
PM7_Electrophilicity_ev3.60247775175644
OPENEYE_Name6-(7-fluoro-1,1,4,4-tetramethyl-tetralin-6-carbonyl)naphthalene-2-carboxylic acid
SMILESc1cc(cc2c1cc(cc2)C(=O)O)C(=O)c3cc4c(cc3F)C(CCC4(C)C)(C)C
Canonical_SMILESFc1cc2c(cc1C(=O)c1ccc3c(c1)ccc(c3)C(=O)O)C(C)(C)CCC2(C)C
InChI1/C26H25FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)/f/h29H
InChI_3D1S/C26H25FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)
AuxInfo1/1/N:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,28,29/E:(1,2)(3,4)(29,30)/F:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,29,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;s4d6;d7;s7;s8d14;d8s13;s11s13;s12;;s19;s14s19;s15s20;s21;s21;s22;s22;d17;d18;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;-3.2486,-.1286,0;-3.2543,1.8826,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.3821,.3716,0;-4.1192,.3667,0;-4.1208,1.3724,0;-2.385,1.3773,0;-.8653,-.5012,0;4.3394,1.5081,0;-5.8569,.3639,0;-5.8584,1.3696,0;-4.9845,-.1347,0;-4.9876,1.8766,0;-6.1047,-1.4791,0;-4.3398,-.8991,0;-3.8614,3.2161,0;-6.1142,3.2157,0;-.8639,-1.5012,0;5.2056,1.0084,0;4.3391,2.5081,0;-1.5189,1.8773,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-3.247,-.6286,0;-3.2557,2.3826,0;-6.3495,.4495,0;-6.0263,-.1065,0;-6.0308,1.839,0;-6.3507,1.2817,0;-6.4889,-1.159,0;-5.7206,-1.7992,0;-6.4248,-1.8632,0;-4.722,-1.2215,0;-3.9576,-.5768,0;-4.0174,-1.2813,0;-3.4787,2.8943,0;-4.2441,3.5379,0;-3.5396,3.5988,0;-6.4968,2.8938,0;-5.7316,3.5376,0;-6.4361,3.5983,0;4.7721,2.7582,0;
DuplicatesCHEMBL100261
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.sdf