CompChem-Database: details for selected entry

DB12631_p0 (10405)

FormulaC42H64N12O11
MW913.04
InChIKeyRUBMHAHMIJSMHA-JYBSSOLXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms65
Number_Rings3
Number_Bonds131
Rotat_Bonds36
Unbranched_Chain4
Chiral_Centers8
ONatoms23
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors15
OpenEye_HB_Acceptors11
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-6.18
logP2.4853
PSA379.74
MR239.144
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-471.32012
PM7_Total_Energy_ev-11509.03342
PM7_Electronic_Energy_ev-152373.51463
PM7_Dipole_Debye8.8477
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.932
PM7_LUMO_Energy_ev-0.235
PM7_COSMO_Area_square_ang807.96
PM7_COSMO_Volue_cubic_ang1119.82
PM7_Electron_Affinity_ev0.235
PM7_Ionization_Energy_ev8.932
PM7_Energy_Gap_ev8.697
PM7_Global_Hardness_ev4.3485
PM7_Global_Softness_ev0.22996435552489364
PM7_Chemical_Potential_ev-4.5835
PM7_Electronigativity_ev4.5835
PM7_Back_Donation_Energy_ev-1.087125
PM7_Electrophilicity_ev2.415599890766931
OPENEYE_Name(2~{S})-1-[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)Cc3cnc[nH]3)C(C)CC)NC(=O)C(CCCC)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N)O
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)[C@H](CC)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCN=C(N)N
InChI1/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/f/h48-53,56,64H,44-45H2
InChI_3D1S/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1
AuxInfo1/1/N:23,24,25,29,30,31,32,19,33,34,20,1,2,3,4,35,21,26,27,28,5,6,42,7,9,8,39,40,41,38,36,22,17,37,14,16,15,13,12,11,10,18,49,47,48,43,44,45,53,54,52,50,51,46,63,62,65,59,61,60,58,57,56,55,64/E:(12,13)(14,15)(44,45)(56,57)(64,65)/F:23,24,25,29,30,31,32,19,33,34,20,1,2,3,4,35,21,26,27,28,5,6,42,7,9,8,39,40,41,38,36,22,17,37,14,16,15,13,12,11,10,18,49,47,48,43,44,45,53,54,52,50,51,46,63,65,62,59,61,60,58,57,56,64,55/E:(12,13)(14,15)(44,45)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;s7;s9;s17;s23;s24;s29;;s31;s32;s32;s11s27;s12;s13s26;s14s28;s15s33;s16s34;s25s30s37;s5d6;d18s35;s6s9;s11s21s22;s18;s18;s39;s12s36;s13s37;s15s38;s14s41;s16s40;d10;d11;d12;d13;d14;d15;d16;d17;s8;s10;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s63;s64;s65;/rC:-2.3555,-4.5477,0;-.7052,-5.0832,0;-2.6657,-5.5038,0;-1.0154,-6.0394,0;;1.3131,.9519,0;-1.3768,-4.3423,0;-1.9973,-6.2545,0;-.3065,.9519,0;-6.7095,3.8662,0;-3.8734,2.1093,0;-2.5615,.1066,0;-1.7107,-2.1313,0;5.6905,-3.6224,0;.9346,-2.0792,0;3.0452,-3.6745,0;8.544,-4.5484,0;3.4312,-8.5308,0;-3.9107,4.7002,0;-4.8906,4.4931,0;-3.414,3.8324,0;-4.9988,3.4974,0;3.1204,1.4169,0;-5.0811,-1.1784,0;-3.4874,-2.7469,0;-1.0681,-3.3911,0;-1.9711,1.492,0;7.5928,-4.2397,0;2.8117,.4657,0;-4.1299,-1.4871,0;2.5031,-.4855,0;3.3791,-5.8855,0;2.1944,-1.4366,0;3.6878,-4.9343,0;3.0704,-6.8367,0;-2.9222,1.8007,0;-2.8701,-.8445,0;-.7595,-2.4399,0;6.6416,-3.9311,0;1.8858,-2.3878,0;3.9964,-3.9832,0;-3.1788,-1.7957,0;1.0014,0,0;2.7618,-7.7879,0;.5007,1.5426,0;-4.0817,3.0874,0;3.1226,-9.4819,0;4.4093,-8.3225,0;6.9503,-2.9799,0;-3.2309,.8495,0;-1.9189,-1.1532,0;.1917,-2.7486,0;4.9476,-4.2918,0;2.8369,-2.6965,0;-7.3808,3.125,0;-4.6163,1.4399,0;-1.5834,.3149,0;-2.4535,-2.8007,0;5.4822,-2.6443,0;.7263,-1.1011,0;2.3023,-4.3439,0;8.7523,-5.5264,0;-2.3059,-7.2057,0;-7.0158,4.8181,0;9.2869,-3.8789,0;-2.6896,-4.1758,0;-.2163,-4.9784,0;-3.1551,-5.6065,0;-.6796,-6.4098,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0643,5.1761,0;-3.4534,4.9023,0;-5.3906,4.4945,0;-4.9419,4.9905,0;-3.009,4.1256,0;-3.0794,3.4609,0;-5.1544,3.0222,0;3.596,1.2626,0;2.6448,1.5712,0;3.2747,1.8925,0;-4.9268,-.7028,0;-5.2354,-1.654,0;-5.5567,-1.0241,0;-3.963,-2.5926,0;-3.0118,-2.9012,0;-3.6417,-3.2225,0;-.5925,-3.5454,0;-1.5437,-3.2368,0;-2.1254,1.0165,0;-1.8167,1.9676,0;7.4385,-4.7153,0;7.7471,-3.7641,0;2.3361,.6201,0;3.2873,.3114,0;-4.2843,-1.9627,0;-3.9756,-1.0115,0;2.0275,-.3311,0;2.9786,-.6398,0;3.8547,-6.0398,0;2.9035,-5.7312,0;2.67,-1.591,0;1.7188,-1.2823,0;4.1633,-5.0887,0;3.2122,-4.78,0;2.5949,-6.6824,0;3.546,-6.991,0;-2.7679,2.2763,0;-3.3457,-.6902,0;-.6052,-1.9643,0;6.4873,-4.4066,0;1.7314,-2.8634,0;4.1507,-3.5076,0;-2.7032,-1.9501,0;.4999,2.0426,0;2.6335,-9.5861,0;3.4573,-9.8534,0;4.744,-8.6939,0;4.5636,-7.8469,0;6.6156,-2.6084,0;7.4393,-2.8757,0;-3.7199,.7454,0;-1.5475,-.8185,0;.2958,-3.2376,0;5.0517,-4.7809,0;3.2084,-2.3617,0;-2.795,-7.3098,0;-7.5046,4.9235,0;9.7625,-4.0333,0;
DuplicatesDB12631_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12631_p0.sdf