CompChem-Database: details for selected entry

DB12648_s0_p0 (10425)

FormulaC54H110N36O10
MW1423.7
InChIKeyXUNKPNYCNUKOAU-BIQDGVOZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms210
Number_Heavy_Atoms100
Number_Rings0
Number_Bonds209
Rotat_Bonds71
Unbranched_Chain4
Chiral_Centers9
ONatoms46
HB_Donor28
HB_Acceptor10
OpenEye_HB_Donors47
OpenEye_HB_Acceptors19
Lipinski_HB_Donors37
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-16.41
logP3.192
PSA853.22
MR372.083
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-296.16918
PM7_Total_Energy_ev-17774.00307
PM7_Electronic_Energy_ev-299194.49487
PM7_Dipole_Debye7.51266
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.226
PM7_LUMO_Energy_ev0.025
PM7_COSMO_Area_square_ang1297.57
PM7_COSMO_Volue_cubic_ang1809.74
PM7_Electron_Affinity_ev-0.025
PM7_Ionization_Energy_ev8.226
PM7_Energy_Gap_ev8.251
PM7_Global_Hardness_ev4.1255
PM7_Global_Softness_ev0.24239486122894194
PM7_Chemical_Potential_ev-4.1005
PM7_Electronigativity_ev4.1005
PM7_Back_Donation_Energy_ev-1.031375
PM7_Electrophilicity_ev2.037825748394134
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoic acid
SMILESC(=O)(C(CCCNC(=N)N)N)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(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
Canonical_SMILESNC(=N)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(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)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)/f/h56,58,60,62,64,66,68,70,72,74-90,99H,57,59,61,63,65,67,69,71,73H2
InChI_3D1S/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)/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:19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,73,55,64,56,65,57,66,58,67,59,68,60,69,61,70,62,71,63,72,82,83,84,85,86,87,88,89,90,74,75,76,77,78,79,80,81,91,92,93,94,95,96,97,98,100,99/rA:210cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w10;w11;w12;w13;w14;w15;w16;w17;w18;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;s100;/rC:;.5,2.5981,0;1.134,3.9641,0;2.866,5.9641,0;5.4641,6.4641,0;7.1962,8.4641,0;9.7942,8.9641,0;12.3923,9.4641,0;10.6603,11.4641,0;-3.5,-4.3301,0;-3.4641,4.7321,0;5.4641,.4641,0;-1,8.9282,0;3.0981,10.2942,0;9.3301,4.5,0;5.9282,11.9282,0;13.0263,4.634,0;14.5263,14.4282,0;-1.5,-2.5981,0;-1.7321,2.7321,0;3.7321,2.4641,0;1,7.1962,0;3.5981,7.6962,0;7.3301,6.232,0;7.9282,10.1962,0;12.5263,7.232,0;12.5263,12.6961,0;-1,-1.7321,0;-.866,2.2321,0;2.866,2.9641,0;1.5,6.3301,0;4.0981,6.8301,0;6.8301,7.0981,0;8.4282,9.3301,0;12.0263,8.0981,0;12.0263,11.8301,0;-2,-3.4641,0;-2.5981,3.2321,0;4.5981,1.9641,0;.5,8.0622,0;3.0981,8.5622,0;7.8301,5.366,0;7.4282,11.0622,0;13.0263,6.366,0;13.0263,13.5622,0;-.5,-.866,0;0,1.7321,0;2,3.4641,0;2,5.4641,0;4.5981,5.9641,0;6.3301,7.9641,0;8.9282,8.4641,0;11.5263,8.9641,0;11.5263,10.9641,0;-4,-3.4641,0;-2.5981,5.2321,0;4.5981,-.0359,0;-1.5,8.0622,0;4.0981,10.2942,0;9.8301,3.634,0;5.4282,11.0622,0;12.0263,4.634,0;15.0263,13.5622,0;-4,-5.1962,0;-4.3301,5.2321,0;6.3301,-.0359,0;-1.5,9.7942,0;2.5981,11.1603,0;9.8301,5.366,0;5.4282,12.7942,0;13.5263,3.7679,0;15.0263,15.2942,0;.366,-1.366,0;-.5,.866,0;1.5,2.5981,0;1.134,4.9641,0;3.7321,5.4641,0;5.4641,7.4641,0;8.0622,7.9641,0;10.6603,8.4641,0;12.3923,10.4641,0;-2.5,-4.3301,0;-3.4641,3.7321,0;5.4641,1.4641,0;0,8.9282,0;2.5981,9.4282,0;8.3301,4.5,0;6.9282,11.9282,0;13.5263,5.5,0;13.5263,14.4282,0;1,0,0;0,3.4641,0;.2679,3.4641,0;2.866,6.9641,0;6.3301,5.9641,0;7.1962,9.4641,0;9.7942,9.9641,0;13.2583,8.9641,0;9.7942,10.9641,0;10.6603,12.4641,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4821,3.1651,0;-1.9821,2.299,0;3.4821,2.0311,0;3.9821,2.8971,0;.567,6.9462,0;1.433,7.4462,0;4.0311,7.9462,0;3.1651,7.4462,0;7.7631,6.482,0;6.8971,5.982,0;7.4952,9.9462,0;8.3612,10.4462,0;12.0933,6.982,0;12.9593,7.482,0;12.9593,12.4461,0;12.0933,12.9461,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.116,1.799,0;-.616,2.6651,0;3.116,3.3971,0;2.616,2.5311,0;1.933,6.5801,0;1.067,6.0801,0;3.6651,6.5801,0;4.5311,7.0801,0;6.3971,6.8481,0;7.2631,7.3481,0;7.9952,9.0801,0;8.8612,9.5801,0;11.5933,7.8481,0;12.4593,8.3481,0;11.5933,12.0801,0;12.4593,11.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.3481,3.6651,0;-2.8481,2.799,0;4.3481,1.5311,0;4.8481,2.3971,0;.067,7.8122,0;.933,8.3122,0;3.5311,8.8122,0;2.6651,8.3122,0;8.2631,5.616,0;7.3971,5.116,0;6.9952,10.8122,0;7.8612,11.3122,0;12.5933,6.116,0;13.4593,6.616,0;13.4593,13.3122,0;12.5933,13.8122,0;-.933,-.616,0;.433,1.4821,0;2.25,3.8971,0;2.25,5.0311,0;4.8481,5.5311,0;6.0801,8.3971,0;9.1782,8.0311,0;11.2763,9.3971,0;11.2763,10.5311,0;-3.75,-3.0311,0;-2.1651,4.9821,0;4.5981,-.5359,0;-2,8.0622,0;4.3481,9.8612,0;10.3301,3.634,0;5.6782,10.6292,0;11.7763,5.067,0;14.7763,13.1292,0;-3.75,-5.6292,0;-4.5,-5.1962,0;-4.7631,4.9821,0;-4.3301,5.7321,0;6.3301,-.5359,0;6.7631,.2141,0;-2,9.7942,0;-1.25,10.2272,0;2.0981,11.1603,0;2.8481,11.5933,0;9.5801,5.799,0;10.3301,5.366,0;4.9282,12.7942,0;5.6782,13.2272,0;13.2763,3.3349,0;14.0263,3.7679,0;15.5263,15.2942,0;14.7763,15.7272,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;1.75,2.1651,0;.701,5.2141,0;3.7321,4.9641,0;5.0311,7.7141,0;8.0622,7.4641,0;10.6603,7.9641,0;12.8253,10.7141,0;-2.25,-4.7631,0;-3.8971,3.4821,0;5.8971,1.7141,0;.25,9.3612,0;2.0981,9.4282,0;8.0801,4.067,0;7.1782,12.3612,0;14.0263,5.5,0;13.2763,14.8612,0;10.2272,12.7141,0;
DuplicatesDB12648_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12648_s0_p0.sdf