CompChem-Database: details for selected entry

DB12955_p0 (10719)

FormulaC56H79N13O12
MW1126.32
InChIKeyPWFIFNGOPQUNIT-YFQTZWGDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms81
Number_Rings4
Number_Bonds163
Rotat_Bonds42
Unbranched_Chain5
Chiral_Centers4
ONatoms25
HB_Donor13
HB_Acceptor8
OpenEye_HB_Donors19
OpenEye_HB_Acceptors13
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP1.54
logP8.4795
PSA413.81
MR305.756
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-447.0094
PM7_Total_Energy_ev-13910.53732
PM7_Electronic_Energy_ev-222856.0809
PM7_Dipole_Debye8.59705
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.662
PM7_LUMO_Energy_ev-1.174
PM7_COSMO_Area_square_ang962.68
PM7_COSMO_Volue_cubic_ang1428.58
PM7_Electron_Affinity_ev1.174
PM7_Ionization_Energy_ev8.662
PM7_Energy_Gap_ev7.488
PM7_Global_Hardness_ev3.744
PM7_Global_Softness_ev0.2670940170940171
PM7_Chemical_Potential_ev-4.918
PM7_Electronigativity_ev4.918
PM7_Back_Donation_Energy_ev-0.936
PM7_Electrophilicity_ev3.230064636752137
OPENEYE_Name~{N}-[(1~{S})-5-amino-1-[[3-[[(1~{S})-5-amino-1-[[3-[[(1~{S})-5-amino-1-[(3-carbamoyl-4-methoxy-phenyl)carbamoyl]pentyl]carbamoyl]-4-methoxy-phenyl]carbamoyl]pentyl]carbamoyl]-4-methoxy-phenyl]carbamoyl]pentyl]-5-[[(2~{S})-2,6-diaminohexanoyl]amino]-2-methoxy-benzamide
SMILESc1cc(c(cc1NC(=O)C(CCCCN)NC(=O)c2cc(ccc2OC)NC(=O)C(CCCCN)NC(=O)c3cc(ccc3OC)NC(=O)C(CCCCN)NC(=O)c4cc(ccc4OC)NC(=O)C(CCCCN)N)C(=O)N)OC
Canonical_SMILESNCCCC[C@@H](C(=O)Nc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(c(c1)C(=O)N)OC)CCCCN)OC)NC(=O)c1cc(ccc1OC)NC(=O)[C@@H](NC(=O)c1cc(ccc1OC)NC(=O)[C@H](CCCCN)N)CCCCN
InChI1/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/f/h63-69H,62H2
InChI_3D1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
AuxInfo1/1/N:33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,1,2,3,4,5,6,7,8,49,50,51,52,9,10,11,12,17,18,19,20,13,14,15,16,53,54,55,56,21,22,23,24,25,26,27,28,29,30,31,32,58,59,60,61,62,57,63,64,65,66,68,67,69,70,71,72,73,74,75,76,77,78,79,80,81/F:m/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s9;s10;s11;s12;s1d9;s2d10;s3d11;s4d12;s5d13;s6d14;s7d15;s8d16;s13;s14;s15;s16;;;;;;;;;;;;;s37;s38;s39;s40;s37;s38;s39;s40;s41;s42;s43;s44;s29s45;s30s46;s31s47;s32s48;s25;s49;s50;s51;s52;s53;s18s29;s17s30;s20s31;s19s32;s26s55;s27s54;s28s56;d25;d26;d27;d28;d29;d30;d31;d32;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-.8675,.4975,0;-16.3753,.8054,0;-5.3712,-3.3571,0;-10.3428,-3.7406,0;-.8675,1.5027,0;-16.3842,-.1997,0;-4.8711,-4.2291,0;-9.4753,-4.2483,0;.8675,.4975,0;-14.6404,.7901,0;-3.8661,-2.494,0;-9.4665,-2.2432,0;.8675,1.5027,0;-14.6493,-.2151,0;-3.366,-3.366,0;-8.5989,-2.7509,0;;-15.5035,1.2952,0;-4.8661,-2.494,0;-10.334,-2.7406,0;0,2.0104,0;-15.5213,-.7151,0;-3.866,-4.238,0;-8.5989,-3.7561,0;1.735,2.0001,0;-13.7862,-.7202,0;-2.366,-3.366,0;-7.7314,-2.2535,0;-14.6242,2.7875,0;-.866,-1.5,0;-12.066,-2.7304,0;-6.3635,-1.6235,0;-.866,3.5104,0;-16.4005,-2.2074,0;-3.8711,-5.97,0;-7.7418,-5.2611,0;-14.5976,5.7874,0;1.134,-2.5,0;-13.9393,-3.9514,0;-7.8559,.979,0;-14.5888,6.7874,0;2.134,-2.5,0;-14.4444,-4.8144,0;-8.3533,1.8465,0;-14.6065,4.7874,0;.134,-2.5,0;-13.4342,-3.0883,0;-7.3584,.1115,0;-14.5799,7.7873,0;3.134,-2.5,0;-14.9495,-5.6775,0;-8.8507,2.714,0;-14.6153,3.7875,0;-.866,-2.5,0;-12.9291,-2.2253,0;-6.861,-.756,0;2.5995,1.4976,0;-14.5711,8.7873,0;4.134,-2.5,0;-15.4546,-6.5406,0;-9.3482,3.5815,0;-13.6154,3.7786,0;-15.4946,2.2952,0;0,-1,0;-11.1971,-2.2355,0;-5.3635,-1.6265,0;-13.7921,-1.7202,0;-1.866,-2.5,0;-7.7285,-1.2535,0;1.7379,3.0001,0;-12.9173,-.2253,0;-1.866,-4.2321,0;-6.8669,-2.756,0;-13.7626,2.2799,0;-1.7321,-1,0;-12.0719,-3.7304,0;-6.8661,-2.4881,0;0,3.0104,0;-15.5301,-1.715,0;-3.3686,-5.1055,0;-7.7359,-4.2612,0;-1.3001,.2469,0;-16.8057,1.0599,0;-5.8712,-3.3549,0;-10.7776,-3.9874,0;-1.3012,1.7514,0;-16.8202,-.4446,0;-5.1237,-4.6606,0;-9.4797,-4.7483,0;1.3001,.2469,0;-14.2056,1.0369,0;-3.6154,-2.0614,0;-9.4642,-1.7432,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-16.6467,-1.7721,0;-16.1544,-2.6426,0;-16.8357,-2.4535,0;-4.3034,-5.7188,0;-3.4389,-6.2213,0;-4.1224,-6.4023,0;-8.2417,-5.2582,0;-7.2418,-5.2641,0;-7.7447,-5.7611,0;-15.0976,5.7918,0;-14.0977,5.783,0;1.134,-2,0;1.134,-3,0;-13.5078,-4.2039,0;-14.3708,-3.6988,0;-7.4221,1.2277,0;-8.2896,.7302,0;-14.0888,6.7829,0;-15.0888,6.7918,0;2.134,-2,0;2.134,-3,0;-14.0129,-5.067,0;-14.8759,-4.5619,0;-8.787,1.5977,0;-7.9195,2.0952,0;-15.1065,4.7919,0;-14.1065,4.783,0;.134,-2,0;.134,-3,0;-13.0027,-3.3409,0;-13.8657,-2.8358,0;-6.9247,.3602,0;-7.7922,-.1372,0;-14.08,7.7829,0;-15.0799,7.7917,0;3.134,-3,0;3.134,-2,0;-14.518,-5.9301,0;-15.381,-5.425,0;-9.2845,2.4652,0;-8.417,2.9627,0;-15.1153,3.7919,0;-.866,-3,0;-12.6765,-1.7937,0;-6.4272,-.5073,0;3.0333,1.7463,0;2.5981,.9976,0;-14.1359,9.0334,0;-15.0019,9.0411,0;4.384,-2.933,0;4.384,-2.067,0;-15.2072,-6.975,0;-15.9546,-6.5376,0;-9.8482,3.5829,0;-9.0969,4.0137,0;-13.3616,4.2094,0;-13.3692,3.3434,0;-15.9254,2.549,0;.433,-1.25,0;-11.1941,-1.7355,0;-5.1123,-1.1942,0;-14.2266,-1.9676,0;-2.116,-2.067,0;-8.1607,-1.0022,0;
DuplicatesDB12955_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12955_p0.sdf