CompChem-Database: details for selected entry

DB17352_p0 (13431)

FormulaC55H74N10O13S
MW1115.31
InChIKeyIBNSYSWDJJQKSY-QKRAOGSENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms79
Number_Rings5
Number_Bonds157
Rotat_Bonds39
Unbranched_Chain4
Chiral_Centers9
ONatoms23
HB_Donor11
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors11
Lipinski_HB_Donors11
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-0.59
logP3.7447
PSA387.39
MR300.262
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-574.79828
PM7_Total_Energy_ev-13636.61199
PM7_Electronic_Energy_ev-222450.12871
PM7_Dipole_Debye4.85059
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.442
PM7_LUMO_Energy_ev-0.079
PM7_COSMO_Area_square_ang814.83
PM7_COSMO_Volue_cubic_ang1390.38
PM7_Electron_Affinity_ev0.079
PM7_Ionization_Energy_ev8.442
PM7_Energy_Gap_ev8.363
PM7_Global_Hardness_ev4.1815
PM7_Global_Softness_ev0.23914863087408825
PM7_Chemical_Potential_ev-4.2605
PM7_Electronigativity_ev4.2605
PM7_Back_Donation_Energy_ev-1.045375
PM7_Electrophilicity_ev2.170496263302643
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc4ccc(cc4)O)C)CC(=O)N)NC(=O)C(CCSC)NC(=O)C(Cc5ccc(cc5)O)N
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)O)C)CC(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
InChI1/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/f/h58-63,77H,57H2
InChI_3D1S/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/t32-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
AuxInfo1/1/N:38,39,37,40,1,2,3,30,29,4,5,32,31,6,7,8,9,10,11,12,13,45,33,34,47,46,42,43,41,44,55,48,14,15,16,17,18,52,51,53,50,49,54,36,35,23,26,25,24,27,20,19,21,22,28,59,58,62,64,61,60,63,65,56,57,76,77,70,73,72,71,74,67,66,68,69,75,78,79/E:(1,2)(6,7)(10,11)(14,15)(16,17)(18,19)(20,21)(77,78)/F:38,39,37,40,1,2,3,30,29,4,5,32,31,6,7,8,9,10,11,12,13,45,33,34,47,46,42,43,41,44,55,48,14,15,16,17,18,52,51,53,50,49,54,36,35,23,26,25,24,27,20,19,21,22,28,59,58,62,64,61,60,63,65,56,57,76,77,70,73,72,71,74,67,66,68,69,78,75,79/E:(1,2)(6,7)(10,11)(14,15)(16,17)(18,19)(20,21)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;s29;s30;s30;s29;s19s31;s20s32;;;;;s14;s15;s16;s23;;;s45;s21s37;s22s41;s24s44;s25s45;s26s42;s27s43;s28s46;s38s39s46;s21s33s36;s22s34s35;s23;s52;s19s50;s20s53;s24s48;s25s49;s26s51;s27s54;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s17;s18;s28;s40s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s58;s58;s59;s59;s60;s61;s62;s63;s64;s65;s76;s77;s78;/rC:-4.4938,5.4152,0;-4.4952,4.4151,0;-3.6299,5.919,0;-3.6239,3.9139,0;-2.7587,5.4177,0;-3.3388,9.6348,0;-4.204,8.131,0;7.6809,2.0954,0;9.1802,1.2225,0;-4.2101,10.1361,0;-5.0753,8.6322,0;8.1867,2.9641,0;9.686,2.0911,0;-2.7512,4.4126,0;-3.3402,8.6348,0;8.1802,1.229,0;-5.0828,9.6374,0;9.1918,2.9664,0;2.1899,2.4664,0;5.0645,-1.1412,0;3.1859,-1.2667,0;.4993,2.5426,0;5.4221,2.5969,0;2.8224,1.0997,0;-.3702,4.7733,0;-.7398,7.1388,0;6.2934,-2.0117,0;8.7902,-2.8869,0;;4.3928,-4.3704,0;1.0015,0,0;5.2614,-3.8719,0;3.6532,-3.6974,0;-.3065,.9518,0;1.3133,.9518,0;5.0581,-2.8912,0;4.1878,.4643,0;6.7829,-4.8795,0;7.7792,-5.8832,0;3.2276,5.0109,0;-1.2343,3.54,0;-2.4734,8.1361,0;7.2997,-.2833,0;4.5555,2.0979,0;.6272,6.5069,0;7.7865,-3.8832,0;1.494,6.0082,0;3.6869,-.4012,0;-.3675,3.0413,0;3.689,1.5988,0;.1285,5.6401,0;-1.6066,7.6375,0;6.7965,-1.1475,0;7.7902,-2.8832,0;7.7829,-4.8832,0;4.0593,-2.7832,0;.5008,1.5426,0;5.4232,3.5969,0;-1.1079,8.5043,0;3.1899,2.4653,0;5.9323,-.6443,0;2.8214,.0997,0;.1312,3.9081,0;-.7383,6.1388,0;6.7902,-2.8795,0;1.6908,3.333,0;4.2003,-.638,0;2.1859,-1.2656,0;1.3645,3.0439,0;6.2876,2.096,0;1.9569,1.6006,0;-1.3702,4.7718,0;.1255,7.6401,0;5.2934,-2.008,0;9.2933,-2.0227,0;-5.9496,10.136,0;9.695,3.8306,0;9.287,-3.7547,0;2.3608,5.5095,0;-4.9272,5.6645,0;-4.9281,4.1651,0;-3.6314,6.419,0;-3.6246,3.4139,0;-2.3268,5.6697,0;-2.9058,9.8849,0;-4.2025,7.631,0;7.1809,2.0965,0;9.428,.7882,0;-4.2094,10.6361,0;-5.5072,8.3803,0;7.937,3.3973,0;10.186,2.0878,0;.0518,-.4973,0;-.4893,-.1031,0;4.6853,-4.7759,0;4.0198,-4.7033,0;1.4904,-.1047,0;.9488,-.4972,0;5.7376,-3.7194,0;5.4632,-4.3293,0;3.358,-4.101,0;3.2205,-3.4469,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.5556,-2.8411,0;4.6205,.2138,0;3.755,.7147,0;4.4382,.897,0;6.7847,-4.3795,0;6.7811,-5.3795,0;6.2829,-4.8777,0;7.2792,-5.8814,0;8.2792,-5.885,0;7.7774,-6.3832,0;3.4769,5.4443,0;2.9782,4.5775,0;3.6609,4.7615,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.7227,7.7027,0;-2.224,8.5695,0;7.7318,-.5349,0;6.8676,-.0317,0;4.306,2.5311,0;4.8051,1.6646,0;.8765,6.9403,0;.1938,6.7562,0;7.2865,-3.8814,0;8.2865,-3.885,0;1.7433,6.4416,0;1.2446,5.5748,0;4.1196,-.6517,0;-.6169,2.6079,0;3.9385,1.1655,0;.5619,5.3908,0;-1.8559,7.2041,0;7.2286,-1.3991,0;7.792,-2.3832,0;8.2829,-4.885,0;4.9904,3.8474,0;5.8564,3.8465,0;-.6079,8.505,0;-1.3586,8.9369,0;3.4404,2.8981,0;5.9342,-.1443,0;2.3881,-.1498,0;.6312,3.9088,0;-1.1709,5.8881,0;6.5386,-3.3116,0;-5.9503,10.636,0;9.4465,4.2645,0;9.787,-3.7565,0;
DuplicatesDB17352_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p0.sdf