CompChem-Database: details for selected entry

CHEMBL100616_p0_t1 (646)

FormulaC27H34N3O4
MW464.58
InChIKeyQAKBQPAKGBKNHH-FUBPXGGNNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms68
Number_Heavy_Atoms34
Number_Rings3
Number_Bonds70
Rotat_Bonds10
Unbranched_Chain2
Chiral_Centers3
ONatoms7
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations1
XLogP30
XLogP5.98
logP5.9425
PSA96.43
MR141.416
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol99.15386
PM7_Total_Energy_ev-5505.69002
PM7_Electronic_Energy_ev-51439.2329
PM7_Dipole_Debye12.30807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.346
PM7_LUMO_Energy_ev-4.211
PM7_COSMO_Area_square_ang496.01
PM7_COSMO_Volue_cubic_ang591.58
PM7_Electron_Affinity_ev4.211
PM7_Ionization_Energy_ev11.346
PM7_Energy_Gap_ev7.135
PM7_Global_Hardness_ev3.5675
PM7_Global_Softness_ev0.2803083391730904
PM7_Chemical_Potential_ev-7.7785
PM7_Electronigativity_ev7.7785
PM7_Back_Donation_Energy_ev-0.891875
PM7_Electrophilicity_ev8.480036755430975
OPENEYE_Name(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-[2-(3-nitrophenyl)-2-oxo-ethyl]piperidin-1-ium-2-carboxamide
SMILESc1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)c3cccc(c3)N(=O)=O
Canonical_SMILESCC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1cccc(c1)N(=O)=O)/C=C/c1ccccc1)C
InChI1/C27H33N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)/p+1/fC27H34N3O4/h28-29H/q+1
InChI_3D1S/C27H33N3O4/c1-3-20(2)24(16-15-21-10-5-4-6-11-21)28-27(32)25-14-7-8-17-29(25)19-26(31)22-12-9-13-23(18-22)30(33)34/h4-6,9-13,15-16,18,20,24-25H,3,7-8,14,17,19H2,1-2H3,(H,28,32)/p+1/b16-15+/t20-,24+,25-/m0/s1
AuxInfo1/1/N:22,23,25,1,2,3,17,18,4,5,6,7,8,19,13,14,20,9,24,27,10,11,12,26,21,15,16,28,30,29,31,32,33,34/E:(5,6)(10,11)(33,34)/F:m/E:m/CRV:30.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s16s26;s12;s20s21s24;d15;d16;d29;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;/rC:4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;-4.0815,2.8182,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.0978,2.9981,0;-4.7303,3.586,0;-3.405,4.7058,0;3.0406,6.7037,0;-2.7563,3.938,0;-4.3953,4.5337,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;2.458,3.3146,0;-5.0407,5.2975,0;0,2.0104,0;-1.4316,5.0539,0;.8327,3.9134,0;-6.0249,5.1205,0;-4.7019,6.2384,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;-4.2503,2.3475,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.7751,2.6161,0;-5.2221,3.496,0;-3.2342,5.1757,0;1.2264,5.757,0;1.4811,4.2787,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;2.7779,2.9303,0;.3221,2.3928,0;
DuplicatesCHEMBL100616_p0_t1;CHEMBL100616_p7_t0;CHEMBL100616_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100616_p0_t1.sdf