CompChem-Database: details for selected entry

ChEBI801_p7 (203)

FormulaC21H25N2O3
MW353.44
InChIKeyGRTOGORTSDXSFK-BXULJDQUNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms51
Number_Heavy_Atoms26
Number_Rings5
Number_Bonds55
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers4
ONatoms5
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.89
logP3.3309
PSA55.76
MR104.435
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol70.98197
PM7_Total_Energy_ev-4168.42416
PM7_Electronic_Energy_ev-35399.32522
PM7_Dipole_Debye8.13254
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.409
PM7_LUMO_Energy_ev-3.724
PM7_COSMO_Area_square_ang363.99
PM7_COSMO_Volue_cubic_ang425.72
PM7_Electron_Affinity_ev3.724
PM7_Ionization_Energy_ev11.409
PM7_Energy_Gap_ev7.685
PM7_Global_Hardness_ev3.8425
PM7_Global_Softness_ev0.26024723487312945
PM7_Chemical_Potential_ev-7.5665
PM7_Electronigativity_ev7.5665
PM7_Back_Donation_Energy_ev-0.960625
PM7_Electrophilicity_ev7.449827228366948
OPENEYE_Namemethyl (1~{S},13~{R},15~{R},16~{R},20~{S})-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILESc1ccc2c(c1)c3c([nH]2)C4CC5C(=COC(C5C[NH+]4CC3)C)C(=O)OC
Canonical_SMILESCOC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1)C
InChI1/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1
AuxInfo1/1/N:20,21,1,2,3,4,12,14,13,15,9,19,5,6,17,18,10,7,16,8,11,22,23,24,26,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s12;;s8s13;s10s13;s15s17;s18;s19;;s7s8;s14s15s16;d11;s9s19;s11s21;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;3.0621,.2585,0;
DuplicatesChEBI801_p7;ChEBI2524_p7;ChEBI9479_p7;ChEBI141878_p7;ChEBI142526;ChEBI142527
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI801_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI801_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI801_p7.sdf