CompChem-Database: details for selected entry

DB12748_p0 (10537)

FormulaC78H106N18O9
MW1439.81
InChIKeyGGAKLYWEFZCVIT-SZZAGSRBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms211
Number_Heavy_Atoms105
Number_Rings8
Number_Bonds218
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers9
ONatoms27
HB_Donor18
HB_Acceptor9
OpenEye_HB_Donors25
OpenEye_HB_Acceptors15
Lipinski_HB_Donors18
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP4.33
logP11.3558
PSA479.38
MR405.178
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-314.05153
PM7_Total_Energy_ev-17024.03965
PM7_Electronic_Energy_ev-322596.80268
PM7_Dipole_Debye8.42412
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.353
PM7_LUMO_Energy_ev-0.485
PM7_COSMO_Area_square_ang1182.34
PM7_COSMO_Volue_cubic_ang1919.99
PM7_Electron_Affinity_ev0.485
PM7_Ionization_Energy_ev8.353
PM7_Energy_Gap_ev7.868
PM7_Global_Hardness_ev3.934
PM7_Global_Softness_ev0.2541942043721403
PM7_Chemical_Potential_ev-4.419
PM7_Electronigativity_ev4.419
PM7_Back_Donation_Energy_ev-0.9835
PM7_Electrophilicity_ev2.4818964158617183
OPENEYE_Name(2~{S})-2,6-diamino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-5-amino-1-carbamoyl-pentyl]carbamoyl]-2,2-diphenyl-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]hexanamide
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N)CCCCN)Cc1c[nH]c2c1cccc2)CCCCN)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCCN
InChI1/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/f/h89-96H,85H2
InChI_3D1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1
AuxInfo1/1/N:1,2,6,7,8,9,4,3,5,11,10,12,50,49,51,53,52,55,54,56,58,57,16,17,18,19,14,13,15,60,21,20,22,59,61,63,62,65,64,66,68,67,47,46,48,24,23,25,29,30,32,31,33,27,26,28,74,35,34,36,70,75,77,76,72,71,73,69,78,37,41,44,42,43,39,38,40,45,84,83,85,87,86,88,82,80,79,81,89,94,95,93,91,92,90,96,97,101,104,102,103,99,98,100,105/E:(1,2)(3,4,5,6)(23,24,25,26)(49,50)/F:m/E:m/rA:211cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;d4;d5;s3;s4;s5;s6;d7;s8;d9;s10;s11;s12;;;;d13;d14;d15;d16s17;d18s19;d23s26;d24s27;d25s28;d20s26;d21s27;d22s28;;;;;;;;;;s31;s32;s33;;;;;;s49;s50;s51;s52;s53;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s29s30;s37s59;s38s46;s39s47;s40s48;s41s60;s42s61;s43s62;s44s63;s45s69;s23s34;s24s35;s25s36;s37;s64;s65;s66;s67;s68;s74;s45s70;s38s72;s42s71;s43s73;s39s77;s41s75;s44s76;s40s78;d37;d38;d39;d40;d41;d42;d43;d44;d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s86;s87;s87;s88;s88;s89;s90;s91;s92;s93;s94;s95;s96;/rC:7.7748,-15.9988,0;9.3388,-8.6424,0;;.4564,-3.1786,0;5.1208,-14.7337,0;8.7268,-15.6926,0;7.0297,-15.3317,0;8.3868,-8.9486,0;10.0839,-9.3094,0;0,1.0058,0;-.3574,-3.7697,0;4.115,-14.7337,0;.868,-.4978,0;1.3693,-3.5883,0;5.6186,-13.8657,0;8.9359,-14.7093,0;7.2388,-14.3485,0;8.1778,-9.9318,0;9.8749,-10.2926,0;.868,1.5138,0;-.2583,-4.7705,0;3.607,-13.8657,0;3.2858,.5023,0;1.9811,-6.1322,0;4.6185,-11.4479,0;1.736,-.0012,0;1.4776,-4.5824,0;5.122,-12.9977,0;8.1929,-14.0323,0;8.9208,-10.6088,0;2.6938,-.3125,0;2.2924,-5.1744,0;5.4333,-12.0399,0;1.736,1.0058,0;.6629,-5.1743,0;4.115,-12.9977,0;12.7783,-14.1035,0;3.6207,-3.1657,0;5.2168,-5.2758,0;8.9998,-10.8812,0;6.709,-1.7776,0;4.4708,-.9275,0;6.7616,-10.0312,0;5.1656,-7.9211,0;10.5131,-12.7365,0;3.0028,-1.2636,0;3.9567,-4.6337,0;7.0977,-11.4992,0;11.3843,-15.8518,0;7.6359,-4.6308,0;4.8039,1.2836,0;4.5505,-9.698,0;6.7587,-6.3521,0;11.1763,-16.8299,0;8.5869,-4.3218,0;4.4949,2.2346,0;3.5995,-10.007,0;7.0677,-7.3031,0;11.5923,-14.8737,0;7.3269,-3.6797,0;5.1129,.3325,0;5.5016,-9.3891,0;5.8077,-6.661,0;10.9684,-17.8081,0;9.538,-4.0129,0;4.186,3.1857,0;2.6484,-10.316,0;8.0188,-6.9942,0;8.5568,-12.3206,0;11.8002,-13.8955,0;3.3117,-2.2146,0;4.9078,-4.3247,0;8.0487,-11.1902,0;7.0179,-2.7287,0;5.4218,-.6186,0;6.4527,-9.0801,0;4.8566,-6.97,0;9.535,-12.5285,0;2.6938,1.3169,0;.9741,-6.132,0;3.8039,-12.0399,0;13.4475,-13.3604,0;10.7604,-18.7862,0;10.4891,-3.7039,0;3.877,4.1368,0;1.6973,-10.625,0;8.9698,-6.6852,0;7.969,-2.4197,0;10.8221,-13.6876,0;4.5988,-3.3737,0;4.2628,-1.9057,0;7.7398,-10.2391,0;4.5476,-6.0189,0;5.7308,-1.5696,0;6.1437,-8.129,0;9.7429,-11.5504,0;13.0873,-15.0546,0;2.9515,-3.9088,0;6.1949,-5.4838,0;9.2078,-9.9031,0;7.3781,-1.0345,0;3.7277,-.2584,0;6.0925,-10.7743,0;4.4964,-8.6642,0;11.1823,-11.9934,0;7.6708,-16.4878,0;9.4428,-8.1533,0;-.4327,-.2506,0;.4049,-2.6812,0;5.3714,-15.1663,0;9.0979,-16.0277,0;6.5544,-15.4869,0;8.0158,-8.6135,0;10.5592,-9.1542,0;-.4337,1.2545,0;-.8135,-3.5649,0;3.8663,-15.1674,0;.8677,-.9978,0;1.7736,-3.2942,0;6.1186,-13.8659,0;9.4118,-14.5562,0;6.8662,-14.015,0;7.7018,-10.0849,0;10.2474,-10.6261,0;.868,2.0138,0;-.6628,-5.0644,0;3.107,-13.8657,0;3.7858,.5023,0;2.2749,-6.5368,0;4.6185,-10.9479,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1112,-5.1093,0;3.8023,-4.1582,0;7.2522,-11.9747,0;6.9432,-11.0236,0;10.8952,-15.7478,0;11.8734,-15.9558,0;7.1603,-4.7853,0;7.7903,-5.1063,0;4.3284,1.1291,0;5.2794,1.4381,0;4.705,-10.1736,0;4.396,-9.2225,0;6.6042,-5.8765,0;7.2343,-6.1976,0;11.6654,-16.9339,0;10.6873,-16.726,0;8.4324,-3.8463,0;8.7414,-4.7974,0;4.9705,2.3891,0;4.0194,2.0802,0;3.445,-9.5315,0;3.7539,-10.4826,0;7.2222,-7.7787,0;6.5922,-7.4576,0;11.1032,-14.7697,0;12.0813,-14.9777,0;6.8514,-3.8342,0;7.8024,-3.5253,0;4.6373,.178,0;5.5884,.487,0;5.3471,-8.9135,0;5.6561,-9.8646,0;5.9621,-7.1366,0;5.6532,-6.1855,0;11.4574,-17.9121,0;10.4793,-17.7041,0;9.3835,-3.5373,0;9.6925,-4.4884,0;4.6615,3.3402,0;3.7104,3.0312,0;2.4939,-9.8405,0;2.8029,-10.7915,0;7.8643,-6.5186,0;8.1733,-7.4697,0;8.0678,-12.2166,0;11.9042,-13.4065,0;2.8362,-2.3691,0;5.3834,-4.1703,0;8.2032,-11.6657,0;6.5424,-2.8832,0;5.8974,-.4641,0;6.9282,-8.9256,0;4.3811,-7.1245,0;9.431,-13.0176,0;2.8483,1.7924,0;.6801,-6.5365,0;3.3284,-11.8854,0;13.293,-12.8848,0;13.9366,-13.4644,0;11.132,-19.1208,0;10.2849,-18.9407,0;10.8606,-4.0385,0;10.5931,-3.2148,0;4.2116,4.5083,0;3.3879,4.2408,0;1.3258,-10.2904,0;1.5933,-11.114,0;9.0738,-6.1961,0;9.3414,-7.0198,0;8.073,-1.9306,0;8.3405,-2.7543,0;10.4875,-14.0591,0;4.9334,-3.0021,0;4.6344,-2.2403,0;8.0744,-9.8676,0;4.0586,-5.915,0;5.3962,-1.9412,0;6.4783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DuplicatesDB12748_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12748_p0.sdf