CompChem-Database: details for selected entry

CHEMBL5193192_p7 (2535667)

FormulaC64H108N16O15
MW1341.66
InChIKeyQGWZEOPVXJWSLE-BGPZZJBXNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms204
Number_Heavy_Atoms95
Number_Rings3
Number_Bonds206
Rotat_Bonds55
Unbranched_Chain5
Chiral_Centers14
ONatoms31
HB_Donor17
HB_Acceptor15
OpenEye_HB_Donors22
OpenEye_HB_Acceptors15
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP0.57
logP0.0216
PSA496.65
MR360.394
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-444.3022
PM7_Total_Energy_ev-16721.59523
PM7_Electronic_Energy_ev-290350.11316
PM7_Dipole_Debye50.28527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.947
PM7_LUMO_Energy_ev-4.905
PM7_COSMO_Area_square_ang1164.02
PM7_COSMO_Volue_cubic_ang1709.07
PM7_Electron_Affinity_ev4.905
PM7_Ionization_Energy_ev10.947
PM7_Energy_Gap_ev6.042
PM7_Global_Hardness_ev3.021
PM7_Global_Softness_ev0.3310162197947699
PM7_Chemical_Potential_ev-7.926
PM7_Electronigativity_ev7.926
PM7_Back_Donation_Energy_ev-0.75525
PM7_Electrophilicity_ev10.397463753723933
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[(2-azaniumylacetyl)amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)[O-])C)C(C)CC)C)CCCC[NH3+])CC(C)C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)[C@H](CC)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)C[NH3+])CC(C)C)C)CCCC[NH3+])C)CC(C)C
InChI1/C64H106N16O15/c1-12-35(6)51(63(93)80-27-19-24-49(80)61(91)72-39(10)64(94)95)79-55(85)38(9)69-56(86)44(22-15-17-25-65)74-60(90)47(29-34(4)5)75-54(84)37(8)71-59(89)48(30-41-32-68-43-21-14-13-20-42(41)43)76-57(87)45(23-16-18-26-66)73-53(83)36(7)70-58(88)46(28-33(2)3)77-62(92)52(40(11)81)78-50(82)31-67/h13-14,20-21,32-40,44-49,51-52,68,81H,12,15-19,22-31,65-67H2,1-11H3,(H,69,86)(H,70,88)(H,71,89)(H,72,91)(H,73,83)(H,74,90)(H,75,84)(H,76,87)(H,77,92)(H,78,82)(H,79,85)(H,94,95)/p+2/fC64H108N16O15/h65-67,69-79H/q+2
InChI_3D1S/C64H106N16O15/c1-12-35(6)51(63(93)80-27-19-24-49(80)61(91)72-39(10)64(94)95)79-55(85)38(9)69-56(86)44(22-15-17-25-65)74-60(90)47(29-34(4)5)75-54(84)37(8)71-59(89)48(30-41-32-68-43-21-14-13-20-42(41)43)76-57(87)45(23-16-18-26-66)73-53(83)36(7)70-58(88)46(28-33(2)3)77-62(92)52(40(11)81)78-50(82)31-67/h13-14,20-21,32-40,44-49,51-52,68,81H,12,15-19,22-31,65-67H2,1-11H3,(H,69,86)(H,70,88)(H,71,89)(H,72,91)(H,73,83)(H,74,90)(H,75,84)(H,76,87)(H,77,92)(H,78,82)(H,79,85)(H,94,95)/p+3/t35-,36-,37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,51-,52-/m0/s1
AuxInfo1/1/N:26,31,32,33,34,35,28,29,27,30,36,39,1,2,40,41,42,43,22,3,4,44,45,23,48,49,24,46,47,37,38,5,61,62,63,52,53,51,60,64,7,6,8,55,56,57,58,54,25,11,50,59,13,14,12,16,17,18,15,19,9,20,10,21,68,69,67,65,73,75,74,70,77,78,79,76,80,72,71,66,95,83,85,86,84,88,89,90,87,91,81,92,82,93,94/E:(2,3)(4,5)(94,95)/F:m/E:m/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+NNNNNNNNNNNOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;;;;;;s22;s22;s9s23;;;;;;;;;;;;s7;s11;s26;;;s40;s41;s40;s41;;;s42;s43;s10;s12s27;s13s28;s14s29;s15s37;s16s44;s17s45;s18s46;s19s47;s20;s21s30;s31s32s46;s33s34s47;s35s39s50;s36s59;s5s8;s10s24s25;s38;s48;s49;s9s60;s12s50;s11s59;s16s51;s15s53;s18s52;s17s54;s13s56;s19s55;s14s58;s20s57;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s64;s1;s2;s3;s4;s5;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;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;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s95;s67;s68;s69;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-8.0679,-5.7023,0;-6.3496,-4.7244,0;5.9491,7.7857,0;-3.9863,-4.3415,0;6.5809,.6685,0;2.3094,-5.1689,0;3.6207,-3.1657,0;-1.549,-5.3709,0;4.4708,-.9275,0;6.198,3.0319,0;.8414,-5.5049,0;6.332,5.4223,0;-8.9237,-7.9383,0;-9.4649,-3.5477,0;-9.6746,-4.527,0;-8.47,-3.4474,0;-8.8092,-5.0312,0;-3.673,-1.752,0;-2.574,-4.2676,0;5.0946,2.0069,0;4.2116,-4.5509,0;-10.1821,-7.2929,0;8.9486,4.5921,0;8.8746,6.0043,0;.8173,-8.6671,0;2.0773,-9.3092,0;-5.7544,-2.5691,0;4.1766,6.0175,0;3.0028,-1.2636,0;6.6182,8.5288,0;-4.3421,-2.4951,0;-2.1442,-7.5263,0;6.0398,-2.5207,0;-2.8134,-8.2694,0;6.3488,-3.4718,0;-1.475,-6.7832,0;5.7308,-1.5696,0;7.5363,4.5181,0;1.4594,-7.407,0;-3.4825,-9.0125,0;6.6577,-4.4229,0;-5.6805,-3.9813,0;-3.2432,-5.0107,0;5.8378,1.3377,0;3.2605,-4.8599,0;3.3117,-2.2146,0;-.8059,-6.0401,0;5.4218,-.6186,0;6.8671,3.775,0;1.1504,-6.456,0;5.5889,6.0915,0;-9.2302,-6.9864,0;8.2055,5.2612,0;1.7684,-8.3581,0;-5.0113,-3.2382,0;4.8457,6.7606,0;2.6938,1.3169,0;-8.0614,-4.3605,0;7.2874,9.2719,0;-4.1517,-9.7556,0;6.9667,-5.3739,0;-8.2784,-6.6799,0;-4.9373,-4.6505,0;6.258,6.8346,0;-2.5,-5.6799,0;2.9515,-3.9088,0;6.5069,2.0808,0;4.2628,-1.9057,0;6.3729,-.3096,0;-.1367,-5.2969,0;2.1015,-6.147,0;6.124,4.4442,0;-7.116,-5.3958,0;-6.0407,-5.6755,0;4.9709,7.9936,0;-3.7783,-3.3634,0;7.5319,.9775,0;1.5663,-4.4997,0;4.5988,-3.3737,0;-1.341,-4.3928,0;3.7277,-.2584,0;5.2198,3.2399,0;1.5106,-4.7618,0;7.283,5.7313,0;-9.5948,-8.6797,0;-7.9461,-8.1488,0;4.1026,7.4298,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-9.962,-3.4942,0;-9.4632,-3.0477,0;-9.8794,-4.9831,0;-10.1498,-4.3714,0;-8.5729,-2.9581,0;-7.9944,-3.2929,0;-9.1045,-5.4348,0;-3.3014,-2.0866,0;-4.0445,-1.4174,0;-3.3384,-1.3804,0;-2.9455,-3.933,0;-2.2024,-4.6022,0;-2.2394,-3.896,0;4.7601,1.6353,0;5.4292,2.3784,0;4.7231,2.3415,0;4.0571,-4.0754,0;4.3661,-5.0265,0;4.6871,-4.3964,0;-10.0288,-7.7689,0;-10.3354,-6.817,0;-10.658,-7.4462,0;8.614,4.2205,0;9.2832,4.9636,0;9.3201,4.2575,0;9.2462,5.6698,0;9.2092,6.3759,0;8.5031,6.3389,0;.9718,-9.1426,0;.3417,-8.8216,0;.6628,-8.1916,0;2.5529,-9.1547,0;1.6018,-9.4637,0;2.2318,-9.7847,0;-5.4198,-2.1975,0;-6.089,-2.9406,0;-6.126,-2.2345,0;3.805,6.3521,0;4.5481,5.6829,0;3.842,5.646,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2467,8.8634,0;6.9898,8.1942,0;-4.7137,-2.1605,0;-3.9706,-2.8297,0;-1.7726,-7.8609,0;-2.5158,-7.1917,0;6.5153,-2.3662,0;5.5642,-2.6752,0;-2.4418,-8.604,0;-3.1849,-7.9348,0;5.8732,-3.6263,0;6.8243,-3.3173,0;-1.8466,-6.4486,0;-1.1035,-7.1178,0;5.2553,-1.7241,0;6.2063,-1.4152,0;7.9078,4.1835,0;7.1647,4.8527,0;.9838,-7.5615,0;1.9349,-7.2526,0;-3.111,-9.3471,0;-3.8541,-8.6779,0;7.1333,-4.2684,0;6.1822,-4.5773,0;-6.052,-3.6467,0;-3.5777,-5.3823,0;5.5032,.9662,0;3.415,-5.3354,0;2.8362,-2.3691,0;-.4343,-6.3746,0;5.2674,-.143,0;7.2387,3.4404,0;.6749,-6.6105,0;5.2543,5.7199,0;-9.3835,-6.5105,0;7.8339,5.5958,0;2.2439,-8.2036,0;-4.6397,-3.5728,0;5.1803,7.1322,0;2.8483,1.7924,0;7.6589,8.9373,0;6.9158,9.6065,0;-3.7801,-10.0902,0;-4.4863,-10.1272,0;6.4912,-5.5284,0;7.4422,-5.2194,0;-7.9077,-7.0155,0;-5.0413,-5.1396,0;6.7471,6.7306,0;-2.604,-6.1689,0;2.4625,-3.8048,0;6.996,1.9768,0;4.6344,-2.2403,0;6.7445,-.6442,0;-.2912,-4.8214,0;2.473,-6.4816,0;5.6485,4.2897,0;3.6271,7.2753,0;7.622,9.6434,0;-4.5233,-9.421,0;7.1212,-5.8495,0;
DuplicatesCHEMBL5193192_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193192_p7.sdf