CompChem-Database: details for selected entry

ChEBI43_p0 (76)

FormulaC18H35NO3
MW313.48
InChIKeyKYBOBXNXZQTAKA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms22
Number_Rings1
Number_Bonds57
Rotat_Bonds14
Unbranched_Chain9
Chiral_Centers3
ONatoms4
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.31
logP3.279
PSA69.56
MR95.7663
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-180.37784
PM7_Total_Energy_ev-3756.95135
PM7_Electronic_Energy_ev-28039.44593
PM7_Dipole_Debye5.60856
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.011
PM7_LUMO_Energy_ev0.924
PM7_COSMO_Area_square_ang402.16
PM7_COSMO_Volue_cubic_ang436.9
PM7_Electron_Affinity_ev-0.924
PM7_Ionization_Energy_ev9.011
PM7_Energy_Gap_ev9.935
PM7_Global_Hardness_ev4.9675
PM7_Global_Softness_ev0.20130850528434827
PM7_Chemical_Potential_ev-4.0435
PM7_Electronigativity_ev4.0435
PM7_Back_Donation_Energy_ev-1.241875
PM7_Electrophilicity_ev1.645686185203825
OPENEYE_Name12-[(2~{R},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-piperidyl]dodecan-3-one
SMILESC(=O)(CC)CCCCCCCCCC1CCC(C(N1)CO)O
Canonical_SMILESCCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H](N1)CO)O
InChI1/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3
InChI_3D1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/t15-,17-,18+/m1/s1
AuxInfo1/0/N:7,8,18,17,16,15,14,13,12,10,9,3,2,11,5,1,6,4,19,22,20,21/rA:57cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1s7;s1;s5;s6;s9;s10;s12;s13;s14;s15;s16s17;s5s6;d1;s4;s11;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:-11.4505,-.3848,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7391,1.1447,0;-12.0948,.3799,0;-10.466,-.2093,0;-2.5903,1.1954,0;1.4725,3.1448,0;-9.4816,-.0337,0;-3.5748,1.0198,0;-8.4971,.1419,0;-4.5592,.8443,0;-7.5126,.3175,0;-5.5437,.6687,0;-6.5282,.4931,0;0,2.0104,0;-11.7907,-1.3252,0;2.5912,.7997,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.1215,.8226,0;-12.3567,1.4669,0;-13.0612,1.5271,0;-12.4772,.0578,0;-11.7124,.7021,0;-10.5538,.283,0;-10.3782,-.7015,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.5694,.4586,0;-9.3938,-.5259,0;-3.487,.5276,0;-3.6626,1.5121,0;-8.5849,.6342,0;-8.4093,-.3503,0;-4.4714,.352,0;-4.647,1.3365,0;-7.6004,.8097,0;-7.4248,-.1747,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.616,.9853,0;-6.4404,.0009,0;0,2.5104,0;2.9122,.4164,0;1.4983,4.4674,0;
DuplicatesChEBI43_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p0.sdf