CompChem-Database: details for selected entry

DB11499_s0_p7 (9235)

FormulaC58H88N13O20
MW1287.41
InChIKeyXBNDESPXQUOOBQ-NGVPIUJINA-K
Entry_Date2023-09-01
Net_Charge-3
Number_Atoms183
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds185
Rotat_Bonds52
Unbranched_Chain8
Chiral_Centers13
ONatoms33
HB_Donor15
HB_Acceptor20
OpenEye_HB_Donors13
OpenEye_HB_Acceptors20
Lipinski_HB_Donors11
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-1.2
logP-0.4004
PSA508.46
MR333.11
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1021.44909
PM7_Total_Energy_ev-16648.79304
PM7_Electronic_Energy_ev-280980.51837
PM7_Dipole_Debye43.86362
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.028
PM7_LUMO_Energy_ev4.529
PM7_COSMO_Area_square_ang966.91
PM7_COSMO_Volue_cubic_ang1559.1
PM7_Electron_Affinity_ev-4.529
PM7_Ionization_Energy_ev3.028
PM7_Energy_Gap_ev7.557
PM7_Global_Hardness_ev3.7785
PM7_Global_Softness_ev0.2646552864893476
PM7_Chemical_Potential_ev0.7505
PM7_Electronigativity_ev-0.7505
PM7_Back_Donation_Energy_ev-0.944625
PM7_Electrophilicity_ev0.07453357813947334
OPENEYE_Name(2~{R},3~{R})-4-[[(1~{S})-2-[[2-[[(1~{S})-2-[[2-[[(1~{R},2~{R})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(3~{S},9~{a}~{R})-1,4-dioxo-3,6,7,8,9,9~{a}-hexahydro-2~{H}-pyrido[1,2-a]pyrazin-3-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-azaniumyl-propyl]amino]-2-oxo-ethyl]amino]-1-(carboxylatomethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(carboxylatomethyl)-2-oxo-ethyl]amino]-3-[[(2~{S})-3-carboxylato-2-[[(~{E},10~{R})-10-methyldodec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxo-butanoate
SMILESC1(=O)C2CCCCN2C(=O)C(N1)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C(C)[NH3+])NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(C(C(=O)[O-])C)NC(=O)C(CC(=O)[O-])NC(=O)CC=CCCCCCC(C)CC
Canonical_SMILESCC[C@H](CCCCC/C=C/CC(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)O)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCCC2)C)C(C)C)[C@H]([NH3+])C)CC(=O)O)CC(=O)O)CC(=O)O)C
InChI1/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/p-3/fC58H88N13O20/h59-69H/q-3
InChI_3D1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/p+1/b14-12+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,45+,46-,47-,48+/m1/s1
AuxInfo1/1/N:29,32,33,34,30,35,31,43,44,37,45,4,46,3,19,20,21,47,22,23,36,24,25,40,41,42,38,39,56,57,54,58,55,49,50,52,26,28,7,8,9,15,16,17,48,53,51,27,10,11,13,5,1,14,12,6,2,18,62,64,65,63,67,68,70,69,66,71,59,60,61,76,77,78,84,88,85,89,86,90,79,80,82,74,72,83,81,75,73,87,91/E:(2,3)(75,76)(77,78)(79,80)(90,91)/F:m/E:m/rA:179cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNNNNOOOOOOOOOOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;;;;;;;;;;;;;;;s19;;s19;s21;s20;s21;s1s22;s2;s5s23;;;;;;;;s3s7;s4;s8;s9;s15;s16;s17;s29;s37;s44;s45;s46;s6;s10s40;s11s41;s12;s13s42;s14;s18s30s53;s27s31;s32s33s48;s34s43s47;s35s51;s1s27;s2s24s26;s6s25s28;s58;s5s55;s11s38;s10s39;s12s48;s7s52;s8s49;s9s51;s14s50;s13s53;d1;d2;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s3;s4;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s62;/rC:-2.6069,1.5113,0;-2.6069,-.5,0;-2.5041,-18.0355,0;-1.8579,-18.7987,0;-3.7662,-3.353,0;-3.3063,-5.1786,0;-1.8285,-16.1531,0;-7.4628,-10.8394,0;-8.2149,-5.9307,0;-8.2443,-8.5763,0;-5.4023,-12.499,0;-5.9518,-5.1493,0;-3.0781,-14.1109,0;-4.5352,-13.7303,0;-10.4645,-8.842,0;-7.6917,-14.4376,0;-.2545,-15.1243,0;-2.9184,-12.1857,0;-.0013,1.0057,0;;-.4689,-3.4354,0;-.8736,1.5102,0;-1.115,-2.6701,0;-.871,-.5011,0;-.9985,-4.2836,0;-1.739,1.0035,0;-3.4748,-.0022,0;-2.0434,-3.0458,0;-4.5603,-26.3284,0;-3.5218,-10.9066,0;-5.0106,-1.3076,0;-3.6441,-6.1199,0;-4.9231,-6.7233,0;-4.8259,-24.1082,0;-8.7755,-4.1359,0;-2.1663,-17.0943,0;-2.1957,-19.7399,0;-6.5216,-11.1772,0;-8.5527,-6.872,0;-9.5233,-9.1798,0;-6.9286,-13.7914,0;-1.1957,-14.7865,0;-4.2225,-25.3872,0;-2.5335,-20.6811,0;-2.8713,-21.6223,0;-3.2091,-22.5635,0;-3.5469,-23.5047,0;-4.2475,-4.8408,0;-8.5821,-9.5176,0;-6.1654,-13.1452,0;-6.8931,-4.8115,0;-2.1369,-14.4487,0;-4.1974,-12.7891,0;-3.8596,-11.8479,0;-4.0702,-1.6478,0;-4.5853,-5.7821,0;-3.8847,-24.446,0;-7.8343,-4.4737,0;-3.4748,1.0035,0;-1.7377,-.0022,0;-1.9707,-4.0478,0;-7.4965,-3.5324,0;-4.4105,-2.5881,0;-5.5803,-11.515,0;-8.8905,-7.8132,0;-5.1887,-4.503,0;-2.4747,-15.3899,0;-7.6408,-9.8554,0;-7.2309,-5.7527,0;-5.5192,-13.9084,0;-3.2562,-13.1269,0;-2.6069,2.5113,0;-2.6072,-1.5,0;-4.1065,-4.2933,0;-3.1282,-6.1627,0;-.8445,-15.975,0;-8.2259,-11.4856,0;-8.8611,-5.1676,0;-7.2602,-8.3983,0;-4.4611,-12.8368,0;-5.7738,-6.1333,0;-3.8413,-14.7571,0;-3.889,-14.4935,0;-10.6426,-7.8579,0;-8.633,-14.0998,0;.5087,-14.4781,0;-2.1552,-11.5394,0;-11.2276,-9.4882,0;-7.5137,-15.4217,0;-.0764,-16.1083,0;-2.7403,-13.1697,0;-2.9961,-18.1245,0;-1.3659,-18.7096,0;.1697,1.4755,0;.4912,.9192,0;.4924,.087,0;.1707,-.4699,0;-.1224,-3.075,0;-.0746,-3.7427,0;-1.1965,1.892,0;-.5528,1.8937,0;-1.3503,-2.229,0;-.701,-2.3896,0;-.5498,-.8843,0;-1.1923,-.8842,0;-.5486,-4.5017,0;-1.1675,-4.7542,0;-1.3051,.7551,0;-3.9673,.0842,0;-2.1818,-2.5653,0;-5.0309,-26.1595,0;-4.0897,-26.4973,0;-4.7292,-26.799,0;-3.0512,-11.0755,0;-3.9924,-10.7377,0;-3.3529,-10.436,0;-4.8404,-.8374,0;-5.1807,-1.7777,0;-5.4807,-1.1374,0;-3.4752,-5.6493,0;-3.813,-6.5905,0;-3.1734,-6.2888,0;-4.4525,-6.8922,0;-5.3937,-6.5544,0;-5.092,-7.1939,0;-4.657,-23.6376,0;-5.2965,-23.9393,0;-4.9948,-24.5788,0;-8.6066,-3.6653,0;-8.9444,-4.6065,0;-9.2461,-3.967,0;-2.6369,-16.9254,0;-1.6957,-17.2632,0;-1.7251,-19.9088,0;-2.6663,-19.571,0;-6.3527,-10.7066,0;-6.6905,-11.6478,0;-9.0233,-6.7031,0;-8.0821,-7.0409,0;-9.3544,-8.7091,0;-9.6922,-9.6504,0;-7.2517,-13.4099,0;-6.6055,-14.173,0;-1.0268,-14.3159,0;-1.3646,-15.2571,0;-3.7519,-25.5561,0;-4.6931,-25.2183,0;-3.0041,-20.5122,0;-2.0629,-20.85,0;-3.3419,-21.4534,0;-2.4007,-21.7912,0;-3.6797,-22.3946,0;-2.7385,-22.7324,0;-4.0175,-23.3358,0;-3.0763,-23.6736,0;-4.0786,-4.3702,0;-8.751,-9.9882,0;-6.4885,-12.7636,0;-6.7242,-4.3409,0;-1.968,-13.9781,0;-4.668,-12.6202,0;-4.3302,-11.679,0;-3.6001,-1.8179,0;-5.0559,-5.6132,0;-3.4141,-24.6149,0;-8.0032,-4.9443,0;-3.9085,1.2522,0;-7.9671,-3.3635,0;-7.0259,-3.7013,0;-4.9027,-2.6759,0;-5.1988,-11.1919,0;-9.3825,-7.9022,0;-5.2777,-4.011,0;-2.9667,-15.479,0;-7.2593,-9.5322,0;-6.9078,-6.1343,0;-5.6881,-14.379,0;-2.8746,-12.8038,0;-7.3276,-3.0618,0;
DuplicatesDB11499_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11499_s0_p7.sdf