CompChem-Database: details for selected entry

DB02868_p7 (3142)

FormulaC46H58ClN5O7
MW828.45
InChIKeyNUXKIZBEPYVRKP-HIAOTPOTNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms117
Number_Heavy_Atoms59
Number_Rings10
Number_Bonds126
Rotat_Bonds9
Unbranched_Chain3
Chiral_Centers8
ONatoms12
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP5.13
logP5.8087
PSA130.28
MR242.085
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol109.98759
PM7_Total_Energy_ev-9682.60502
PM7_Electronic_Energy_ev-141899.67509
PM7_Dipole_Debye22.86049
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.268
PM7_LUMO_Energy_ev-5.243
PM7_COSMO_Area_square_ang650.03
PM7_COSMO_Volue_cubic_ang1006.08
PM7_Electron_Affinity_ev5.243
PM7_Ionization_Energy_ev12.268
PM7_Energy_Gap_ev7.025
PM7_Global_Hardness_ev3.5125
PM7_Global_Softness_ev0.2846975088967972
PM7_Chemical_Potential_ev-8.7555
PM7_Electronigativity_ev8.7555
PM7_Back_Donation_Energy_ev-0.878125
PM7_Electrophilicity_ev10.912281886120997
OPENEYE_Namemethyl (1~{S},13~{S},15~{R},17~{S})-13-[(1~{S},9~{R},10~{R},12~{R},16~{R},19~{S})-3'-(2-chloroethyl)-12-ethyl-5-methoxy-8-methyl-2',4'-dioxo-spiro[8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10,5'-oxazolidine]-4-yl]-17-ethyl-17-hydroxy-11-aza-1-azoniatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILESc1ccc2c(c1)c3c([nH]2)C(CC4CC(C[NH+](C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CC[NH+]9C8C(C=CC9)(CC71C(=O)N(C(=O)O1)CCCl)CC)C)C(=O)OC
Canonical_SMILESClCCN1C(=O)O[C@]2(C1=O)C[C@]1(CC)C=CC[N@@H+]3[C@@H]1[C@@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2C[N@H+](CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3
InChI1/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/p+2/fC46H58ClN5O7/h50-51H/q+2
InChI_3D1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/p+2/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
AuxInfo1/1/N:38,39,40,41,42,43,44,1,2,15,3,4,20,16,22,46,21,26,27,45,5,6,24,23,28,25,29,30,7,10,8,9,11,12,13,14,31,32,17,19,18,35,37,34,33,36,59,47,48,51,50,49,52,54,53,56,57,58,55/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;;s20;s22;;;s23s24s28;;;s9s14s19s23;s8s22s31s32;s16s25s31;s17s25s32;s24s29;;;;;;s35s38;s37s39;;s45;s11s14;s12s32s40;s17s18s45;s21s27s31;s26s28s29;d17;d18;d19;s18s36;s37;s13s41;s19s42;s46;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s56;s50;s51;/rC:-.6582,.9175,0;;-1.7844,.8083,0;-.468,-1.0267,0;-2.0492,-4.2083,0;-.5577,-2.8758,0;-2.2436,-.2199,0;-1.0993,-4.521,0;-2.2533,-3.2293,0;-3.3183,-.5625,0;-1.5854,-1.1374,0;-.3536,-3.8548,0;-1.5075,-2.5631,0;-3.3234,-1.6893,0;-2.2882,-7.9615,0;-1.2941,-8.0699,0;1.3784,-7.4328,0;2.4658,-6.2346,0;-4.0137,-3.6773,0;-3.8802,.3905,0;-2.6914,-7.0464,0;-1.4367,-4.7641,0;-5.2188,-2.8411,0;-7.0392,-2.1215,0;.2909,-7.3716,0;-5.1778,.5958,0;-2.3046,-5.2607,0;-5.3519,-1.1509,0;-7.0392,-.1743,0;-5.9128,-2.1211,0;-1.1064,-6.3481,0;.2988,-5.3354,0;-3.9155,-2.6821,0;-.6961,-5.4361,0;-.7032,-7.2632,0;.8818,-6.5649,0;-7.6056,-1.1509,0;.4055,-9.7798,0;-9.7079,-2.9237,0;1.4256,-3.9549,0;-1.119,-.1837,0;-5.0228,-5.085,0;.0024,-8.8646,0;-8.9434,-2.279,0;3.0979,-7.9007,0;3.8385,-8.5727,0;-2.2529,-2.0431,0;.5105,-4.3581,0;2.3574,-7.2287,0;-2.1005,-6.2397,0;-5.9123,-.1694,0;.9682,-8.3448,0;3.3337,-5.738,0;-3.2009,-4.2599,0;1.5538,-5.8243,0;-8.3718,-.5083,0;-1.8647,-.8499,0;-4.9246,-4.0898,0;4.579,-9.2447,0;-.4516,1.3728,0;.4976,.0486,0;-2.0764,1.2142,0;-.1771,-1.4334,0;-2.422,-4.5414,0;-.1848,-2.5427,0;-2.5837,-8.3649,0;-1.0925,-8.5275,0;-3.9167,.8892,0;-3.403,.5396,0;-3.0374,-6.6854,0;-3.107,-7.3244,0;-1.0638,-4.431,0;-1.729,-4.3585,0;-5.0537,-3.313,0;-5.6446,-3.1032,0;-6.9515,-2.6137,0;-7.5085,-2.294,0;.1512,-7.8517,0;.7394,-7.5925,0;-5.6008,.8623,0;-5.0019,1.0638,0;-2.5062,-4.8032,0;-2.7807,-5.4134,0;-4.9678,-.8308,0;-4.9695,-1.4731,0;-7.5091,-.0034,0;-6.9535,.3183,0;-6.1083,-2.5813,0;-.6093,-6.4023,0;.7883,-5.2334,0;-.052,-9.9814,0;.8631,-9.5782,0;.6071,-10.2373,0;-9.3856,-3.3059,0;-10.0302,-2.5415,0;-10.0901,-3.246,0;1.224,-3.4974,0;1.6272,-4.4125,0;1.8832,-3.7533,0;-.7859,-.5566,0;-1.4521,.1892,0;-.7461,.1494,0;-5.5203,-5.0359,0;-4.5252,-5.1341,0;-5.0718,-5.5826,0;-.4552,-9.0662,0;.4599,-8.6631,0;-8.6211,-2.6613,0;-9.2658,-1.8968,0;3.4339,-7.5304,0;2.7619,-8.271,0;4.1745,-8.2025,0;3.5025,-8.943,0;-2.1012,-2.5195,0;-8.8416,-.6794,0;-1.8989,-6.6972,0;-6.1094,.2901,0;
DuplicatesDB02868_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02868_p7.sdf