CompChem-Database: details for selected entry

DB00541_p0 (577)

FormulaC46H56N4O10
MW824.97
InChIKeyOGWKCGZFUXNPDA-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms60
Number_Rings9
Number_Bonds124
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers9
ONatoms14
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors3
Lipinski_HB_Acceptors14
Lipinski_Violations2
XLogP30
XLogP3.33
logP4.0942
PSA171.17
MR233.113
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-319.52537
PM7_Total_Energy_ev-10102.00069
PM7_Electronic_Energy_ev-144509.01893
PM7_Dipole_Debye8.03983
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.322
PM7_LUMO_Energy_ev-0.376
PM7_COSMO_Area_square_ang648.18
PM7_COSMO_Volue_cubic_ang979.62
PM7_Electron_Affinity_ev0.376
PM7_Ionization_Energy_ev8.322
PM7_Energy_Gap_ev7.946
PM7_Global_Hardness_ev3.973
PM7_Global_Softness_ev0.2516989680342311
PM7_Chemical_Potential_ev-4.349
PM7_Electronigativity_ev4.349
PM7_Back_Donation_Energy_ev-0.99325
PM7_Electrophilicity_ev2.3802920966524037
OPENEYE_Namemethyl (1~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-4-[(1~{R},13~{S},15~{R},17~{S})-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESc1ccc2c(c1)c3c([nH]2)C(CC4CC(CN(C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC
Canonical_SMILESO=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC
InChI1/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3
InChI_3D1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
AuxInfo1/0/N:41,40,39,42,43,44,46,45,1,2,15,3,4,21,16,23,22,26,27,5,6,25,24,28,29,17,20,30,7,10,8,9,11,12,13,14,31,32,33,18,19,38,36,35,34,37,47,50,49,48,51,54,52,53,56,55,57,58,59,60/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;;s10;s15;;;;s21;s23;;;s24s25s28;;;;s9s14s18s24;s8s23s31s32;s16s31s33;s19s32s33;s25s29;s20;;;;;;s36s40;s38s41;s11s14;s12s17s32;s22s27s31;s26s28s29;d17;d18;d19;d20;s37;s38;s13s42;s18s43;s19s44;s20s33;s1;s2;s3;s4;s5;s6;s15;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s55;s56;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;2.281,-3.0462,0;-2.6899,.5768,0;.7982,-4.168,0;1.0385,-6.0133,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-4.2152,3.6178,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.0666,5.1901,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-4.1001,4.7356,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.8434,4.5442,0;1.7179,1.6915,0;-4.3352,.0353,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-5.8458,4.6138,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;2.958,-2.3103,0;-2.3773,-.3731,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;-4.3397,5.7065,0;.7227,1.5938,0;-3.6688,.781,0;1.436,-4.9382,0;.0524,-6.1794,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;2.4304,-3.5234,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-4.4348,3.1685,0;-4.696,3.7553,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-6.8086,4.0455,0;-6.8782,5.043,0;-7.3422,4.5094,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-5.811,4.115,0;-5.8806,5.1126,0;-.4627,.3835,0;.639,-5.3681,0;-4.82,5.8454,0;
DuplicatesDB00541_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00541_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00541_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00541_p0.sdf