CompChem-Database: details for selected entry

ChEBI2535_p0 (649)

FormulaC28H36N2O5
MW480.6
InChIKeyRVJBPTBCDSPZDC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms71
Number_Heavy_Atoms35
Number_Rings5
Number_Bonds75
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers3
ONatoms7
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.3
logP3.8779
PSA83.75
MR144.899
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-143.73064
PM7_Total_Energy_ev-5772.83445
PM7_Electronic_Energy_ev-56243.10497
PM7_Dipole_Debye4.79019
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.615
PM7_LUMO_Energy_ev-0.421
PM7_COSMO_Area_square_ang484.1
PM7_COSMO_Volue_cubic_ang584.24
PM7_Electron_Affinity_ev0.421
PM7_Ionization_Energy_ev8.615
PM7_Energy_Gap_ev8.194
PM7_Global_Hardness_ev4.097
PM7_Global_Softness_ev0.24408103490358798
PM7_Chemical_Potential_ev-4.518
PM7_Electronigativity_ev4.518
PM7_Back_Donation_Energy_ev-1.02425
PM7_Electrophilicity_ev2.4911305833536734
OPENEYE_Name(2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol
SMILESc1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(c(c5CCN4CC3CC)O)OC)OC
Canonical_SMILESCC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC
InChI1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3
InChI_3D1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
AuxInfo1/0/N:23,24,25,26,28,14,15,17,18,27,16,2,1,3,19,22,5,21,7,4,6,13,20,9,8,10,11,12,29,30,31,32,33,34,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s6;s1;s2d8;s3;d7;d10s11;s4;s5;s7;;s14;s15;;s6s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s9;s11;s8s24;s10s25;s12s26;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;2.0078,-.0133,0;1.5098,.8605,0;6.6912,-4.4798,0;7.639,-4.8256,0;.4981,-.8737,0;.5098,.866,0;;7.1135,-1.8529,0;9.0061,-2.5525,0;2.0203,1.7335,0;3.5212,-.8973,0;8.8387,-1.5584,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1024,-6.1087,0;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;.0159,1.7355,0;5.9266,-5.1243,0;-.0076,-1.7364,0;-1,.007,0;6.0412,-3.3158,0;8.8764,-4.3496,0;1.754,-1.3155,0;9.4771,-2.3847,0;9.2536,-2.987,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;8.9285,-1.0665,0;9.3387,-1.5618,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;6.5946,-6.0208,0;5.6102,-6.1966,0;6.1903,-6.6009,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;8.2833,-5.9809,0;-.4841,1.739,0;
DuplicatesChEBI2535_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p0.sdf