CompChem-Database: details for selected entry

DB12648_s0_p7 (10426)

FormulaC54H119N36O10
MW1432.77
InChIKeyXUNKPNYCNUKOAU-DBFKBDNDNA-W
Entry_Date2023-09-01
Net_Charge9
Number_Atoms220
Number_Heavy_Atoms100
Number_Rings0
Number_Bonds219
Rotat_Bonds71
Unbranched_Chain4
Chiral_Centers9
ONatoms46
HB_Donor28
HB_Acceptor10
OpenEye_HB_Donors56
OpenEye_HB_Acceptors10
Lipinski_HB_Donors36
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-15.7
logP3.7027
PSA874.37
MR382.005
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1688.78373
PM7_Total_Energy_ev-17809.5968
PM7_Electronic_Energy_ev-274833.59921
PM7_Dipole_Debye103.89501
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-19.307
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang1500.91
PM7_COSMO_Volue_cubic_ang1792.95
PM7_Electron_Affinity_ev-0.025
PM7_Ionization_Energy_ev-6.103
PM7_Energy_Gap_ev6.103
PM7_Global_Hardness_ev3.0515
PM7_Global_Softness_ev0.3277076847452073
PM7_Chemical_Potential_ev-4.1005
PM7_Electronigativity_ev4.1005
PM7_Back_Donation_Energy_ev-0.762875
PM7_Electrophilicity_ev2.755054932000655
OPENEYE_Name(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
SMILESC(=O)(C(CCCNC(=[NH2+])N)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C54H110N36O10/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82)/p+9/fC54H119N36O10/h55,74-90H,56-73H2/q+9
InChI_3D1S/C54H119N36O10/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73/h28-36,74-82H,1-27,55-73H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)/p+1/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
AuxInfo1/1/N:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,73,55,64,56,65,57,66,58,67,59,68,60,69,61,70,62,71,63,72,82,83,84,85,86,87,88,89,90,74,75,76,77,78,79,80,81,91,92,93,94,95,96,97,98,99,100/E:(56,57)(58,59)(60,61)(62,63)(64,65)(66,67)(68,69)(70,71)(72,73)(99,100)/F:m/E:m/rA:219cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+N+N+N+NNNNNNNNNN+NNNNNNNNNNNNNNNNNOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1s28;s2s29;s3s30;s4s31;s5s32;s6s33;s7s34;s8s35;s9s36;d10;d11;d12;d13;d14;d15;d16;d17;d18;s10;s11;s12;s13;s14;s15;s16;s17;s18;s46;s1s47;s2s48;s3s49;s4s50;s5s51;s6s52;s7s53;s8s54;s10s37;s11s38;s12s39;s13s40;s14s41;s15s42;s16s43;s17s44;s18s45;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s55;s56;s57;s58;s59;s60;s61;s62;s63;s73;/rC:;-.866,2.2321,0;-1.232,4.5981,0;1.134,4.9641,0;-.2321,4.3301,0;-.866,5.6962,0;1.366,4.8301,0;2,6.1962,0;3.7321,8.1962,0;2.9641,-3.866,0;4.3301,.232,0;-4.732,.2679,0;-4.0622,6.9641,0;3.634,1.366,0;-6.0622,3.6962,0;-2.134,9.1603,0;7.1962,4.1962,0;1.366,12.0263,0;1.2321,-1.866,0;1.7321,.7321,0;-2.7321,2,0;-1.4641,6.4641,0;1.268,1.7321,0;-3.4641,4.1962,0;-.134,7.4282,0;4.5981,4.6962,0;1.866,9.4282,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-.5981,5.9641,0;.768,2.5981,0;-2.5981,4.6962,0;.366,6.5622,0;3.7321,5.1962,0;2.366,8.5622,0;2.0981,-2.366,0;2.5981,.232,0;-3.2321,1.134,0;-2.3301,6.9641,0;2.134,2.2321,0;-4.3301,3.6962,0;-.634,8.2942,0;5.4641,4.1962,0;1.366,10.2942,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;.2679,5.4641,0;.268,3.4641,0;-1.732,5.1962,0;.866,5.6962,0;2.866,5.6962,0;2.866,7.6962,0;2.0981,-4.366,0;5.1962,-.268,0;-5.232,-.5981,0;-4.9282,7.4641,0;4.134,.5,0;-6.0622,4.6962,0;-2.634,10.0263,0;8.0622,3.6962,0;2.366,12.0263,0;3.8301,-4.366,0;4.3301,1.232,0;-5.232,1.134,0;-4.0622,5.9641,0;4.134,2.2321,0;-6.9282,3.1962,0;-2.634,8.2942,0;7.1962,5.1962,0;.866,12.8923,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-.2321,4.5981,0;1.134,3.9641,0;-1.232,4.3301,0;0,5.1962,0;2.366,4.8301,0;2,7.1962,0;2.9641,-2.866,0;3.4641,-.268,0;-3.732,.2679,0;-3.1962,7.4641,0;2.634,1.366,0;-5.1962,3.1962,0;-1.134,9.1603,0;6.3301,3.6962,0;.866,11.1603,0;1,0,0;-1.7321,1.7321,0;-1.732,5.4641,0;2,5.4641,0;.2679,5.1962,0;-.866,6.6962,0;.866,3.9641,0;1.134,5.6962,0;4.5981,7.6962,0;3.7321,9.1962,0;.9821,-2.299,0;1.4821,-1.433,0;1.9821,1.1651,0;1.4821,.299,0;-3.1651,2.25,0;-2.299,1.75,0;-1.7141,6.0311,0;-1.2141,6.8971,0;1.518,1.299,0;.8349,1.4821,0;-3.2141,3.7631,0;-3.7141,4.6292,0;-.567,7.1782,0;.299,7.6782,0;4.8481,5.1292,0;4.3481,4.2631,0;2.299,9.6782,0;1.433,9.1782,0;.116,-1.799,0;.616,-.933,0;1.116,1.6651,0;.616,.799,0;-2.6651,3.116,0;-1.799,2.616,0;-.3481,6.3971,0;-.8481,5.5311,0;.3349,2.3481,0;1.201,2.8481,0;-2.3481,4.2631,0;-2.8481,5.1292,0;.799,6.8122,0;-.067,6.3122,0;3.9821,5.6292,0;3.4821,4.7631,0;2.799,8.8122,0;1.933,8.3122,0;1.8481,-2.799,0;2.3481,-1.933,0;2.8481,.6651,0;2.3481,-.201,0;-3.6651,1.384,0;-2.799,.884,0;-2.5801,6.5311,0;-2.0801,7.3971,0;2.567,2.4821,0;1.884,2.6651,0;-4.5801,4.1292,0;-4.0801,3.2631,0;-1.067,8.0442,0;-.201,8.5442,0;5.7141,4.6292,0;5.2141,3.7631,0;1.799,10.5442,0;.933,10.0442,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;.5179,5.8971,0;-.1651,3.2141,0;-1.982,5.6292,0;1.299,5.9462,0;3.116,6.1292,0;3.116,7.2631,0;1.6651,-4.116,0;5.1962,-.768,0;-4.982,-1.0311,0;-4.9282,7.9641,0;3.884,.067,0;-6.4952,4.9462,0;-3.134,10.0263,0;8.0622,3.1962,0;2.616,11.5933,0;4.2631,-4.116,0;3.8301,-4.866,0;3.8971,1.482,0;4.7631,1.482,0;-4.982,1.567,0;-5.732,1.134,0;-3.6292,5.7141,0;-4.4952,5.7141,0;3.884,2.6651,0;4.634,2.2321,0;-7.3612,3.4462,0;-6.9282,2.6962,0;-2.384,7.8612,0;-3.134,8.2942,0;7.6292,5.4462,0;6.7631,5.4462,0;1.116,13.3253,0;.366,12.8923,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;.0179,4.1651,0;1.567,3.7141,0;-1.482,3.8971,0;0,4.6962,0;2.616,4.3971,0;1.567,7.4462,0;3.3971,-2.616,0;3.4641,-.768,0;-3.482,-.1651,0;-3.1962,7.9641,0;2.384,.933,0;-5.1962,2.6962,0;-.884,9.5933,0;6.3301,3.1962,0;.366,11.1603,0;2.0981,-4.866,0;5.6292,-.018,0;-5.732,-.5981,0;-5.3612,7.2141,0;4.634,.5,0;-5.6292,4.9462,0;-2.384,10.4593,0;8.4952,3.9462,0;2.616,12.4593,0;-1.799,-.116,0;
DuplicatesDB12648_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p7.sdf