CompChem-Database: details for selected entry

CHEMBL5193831_p7 (2536382)

FormulaC78H132N19O20
MW1656.02
InChIKeyIVKVSMJANBYJQF-ZOOXSFEXNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms252
Number_Heavy_Atoms117
Number_Rings2
Number_Bonds253
Rotat_Bonds74
Unbranched_Chain5
Chiral_Centers16
ONatoms39
HB_Donor22
HB_Acceptor20
OpenEye_HB_Donors28
OpenEye_HB_Acceptors20
Lipinski_HB_Donors19
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP1.3
logP1.2117
PSA659.64
MR438.053
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-823.61555
PM7_Total_Energy_ev-20807.943
PM7_Electronic_Energy_ev-383455.562
PM7_Dipole_Debye66.05258
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.374
PM7_LUMO_Energy_ev-3.21
PM7_COSMO_Area_square_ang1442.46
PM7_COSMO_Volue_cubic_ang2157.66
PM7_Electron_Affinity_ev3.21
PM7_Ionization_Energy_ev9.374
PM7_Energy_Gap_ev6.164
PM7_Global_Hardness_ev3.082
PM7_Global_Softness_ev0.3244646333549643
PM7_Chemical_Potential_ev-6.292
PM7_Electronigativity_ev6.292
PM7_Back_Donation_Energy_ev-0.7705
PM7_Electrophilicity_ev6.422658014276444
OPENEYE_Name(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-azaniumyl-3-methyl-pentanoyl]amino]-3-carboxylato-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxylato-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoate
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)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-])CC(C)C)C(C)CC)CCC(=O)N)CCCC[NH3+])C)C)CC(=O)[O-])CC(C)C)CC(C)C)CCCC[NH3+])CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)CC)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[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)CC(C)C)[C@H](CC)C)CCC(=O)N)CCCC[NH3+])C)C)CC(=O)O)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CC(=O)O)CCCC[NH3+]
InChI1/C78H131N19O20/c1-13-43(9)63(83)76(114)95-58(38-62(101)102)75(113)93-56(36-47-39-84-49-24-16-15-23-48(47)49)74(112)89-51(26-18-21-31-80)68(106)88-52(27-19-22-32-81)69(107)91-54(33-40(3)4)72(110)92-55(34-41(5)6)73(111)94-57(37-61(99)100)71(109)86-45(11)65(103)85-46(12)66(104)87-50(25-17-20-30-79)67(105)90-53(28-29-60(82)98)70(108)97-64(44(10)14-2)77(115)96-59(78(116)117)35-42(7)8/h15-16,23-24,39-46,50-59,63-64,84H,13-14,17-22,25-38,79-81,83H2,1-12H3,(H2,82,98)(H,85,103)(H,86,109)(H,87,104)(H,88,106)(H,89,112)(H,90,105)(H,91,107)(H,92,110)(H,93,113)(H,94,111)(H,95,114)(H,96,115)(H,97,108)(H,99,100)(H,101,102)(H,116,117)/p+1/fC78H132N19O20/h79-81,83,85-97H,82H2/q+1
InChI_3D1S/C78H131N19O20/c1-13-43(9)63(83)76(114)95-58(38-62(101)102)75(113)93-56(36-47-39-84-49-24-16-15-23-48(47)49)74(112)89-51(26-18-21-31-80)68(106)88-52(27-19-22-32-81)69(107)91-54(33-40(3)4)72(110)92-55(34-41(5)6)73(111)94-57(37-61(99)100)71(109)86-45(11)65(103)85-46(12)66(104)87-50(25-17-20-30-79)67(105)90-53(28-29-60(82)98)70(108)97-64(44(10)14-2)77(115)96-59(78(116)117)35-42(7)8/h15-16,23-24,39-46,50-59,63-64,84H,13-14,17-22,25-38,79-81,83H2,1-12H3,(H2,82,98)(H,85,103)(H,86,109)(H,87,104)(H,88,106)(H,89,112)(H,90,105)(H,91,107)(H,92,110)(H,93,113)(H,94,111)(H,95,114)(H,96,115)(H,97,108)(H,99,100)(H,101,102)(H,116,117)/p+4/t43-,44-,45-,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
AuxInfo1/1/N:26,27,32,33,30,31,34,35,36,37,28,29,42,43,1,2,45,46,47,48,49,50,3,4,51,52,53,44,39,57,58,59,55,54,56,38,40,41,5,75,74,76,77,78,60,61,7,6,8,66,67,68,65,70,69,62,63,64,73,9,23,24,71,72,10,11,16,17,18,15,13,20,19,12,14,21,22,25,81,82,83,80,84,79,85,86,91,93,92,90,94,95,87,88,89,97,96,98,112,115,113,116,99,100,105,106,107,104,102,109,108,101,103,110,111,114,117/E:(3,4)(5,6)(7,8)(99,100)(101,102)(116,117)/F:m/E:m/rA:249cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+N+NNNNNNNNNNNNNOOOOOOOOOOOOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s7;s9;s23;s24;s26;s27;s39;;;;s45;s46;s47;s45;s46;s47;;;;s48;s49;s50;s10s28;s11s29;s12s38;s13s40;s14s41;s15s44;s16s51;s17s52;s18s53;s19s54;s20s55;s21;s22;s25s56;s30s31s54;s32s33s55;s34s35s56;s36s42s71;s37s43s72;s5s8;s9;s57;s58;s59;s71;s10s61;s13s60;s14s62;s19s63;s21s64;s16s65;s11s66;s12s67;s17s68;s18s70;s20s69;s15s72;s22s73;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;s23;s24;s25;s1;s2;s3;s4;s5;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;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;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s80;s81;s81;s82;s82;s83;s83;s84;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s81;s82;s83;s84;/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;-.9114,-1.7277,0;-5.5596,-6.289,0;-4.5303,-3.8517,0;3.6207,-3.1657,0;-4.5346,-7.3923,0;5.0059,-2.5748,0;-3.8838,.949,0;-3.5009,-1.4144,0;3.9567,-4.6337,0;2.4887,-4.9698,0;-2.1442,-7.5263,0;.1723,-6.248,0;6.3172,-.5717,0;-3.7498,3.3394,0;-3.7176,-9.4737,0;7.8591,-1.6479,0;-1.3594,3.2054,0;8.8614,1.3063,0;-6.6483,4.6038,0;-6.898,-7.7752,0;-5.9425,-3.9256,0;.7543,-8.7907,0;-.658,-8.8646,0;.0244,-3.4235,0;-1.314,-4.9097,0;-1.5073,6.0299,0;-.095,6.1039,0;6.6503,1.6394,0;-5.8312,2.5223,0;3.0028,-1.2636,0;-1.6545,-1.0585,0;-3.0484,-8.7306,0;6.9081,-1.9569,0;7.9104,.9973,0;-5.9052,3.9346,0;-2.3976,-.3894,0;-5.6563,-.8191,0;6.81,-3.7068,0;3.4157,-7.823,0;-6.3994,-.15,0;7.1189,-4.6579,0;3.7246,-8.774,0;-4.9132,-1.4883,0;5.8589,-4.0158,0;3.1067,-6.8719,0;-.7319,-7.4523,0;.0983,-4.8357,0;-1.4333,4.6177,0;-7.1425,.5192,0;7.4279,-5.609,0;4.0336,-9.7251,0;-6.2288,-7.0321,0;-5.1994,-4.5948,0;3.3117,-2.2146,0;-3.7915,-8.0614,0;5.957,-2.2659,0;-3.1407,.2798,0;-4.1701,-2.1575,0;4.9078,-4.3247,0;2.7977,-5.9208,0;-1.475,-6.7832,0;.8414,-5.5049,0;6.0082,.3794,0;-4.419,2.5963,0;-2.1025,3.8746,0;.0112,-8.1215,0;-.6448,-4.1666,0;-.7642,5.3608,0;6.9593,.6884,0;-5.1621,3.2655,0;2.6938,1.3169,0;.0397,-1.4187,0;-7.8856,1.1884,0;7.7369,-6.56,0;4.3426,-10.6762,0;5.0572,.0704,0;-5.8686,-5.3379,0;-5.4857,-7.7012,0;4.2628,-1.9057,0;-3.1223,-7.3183,0;5.648,-1.3148,0;-3.8099,-.4633,0;-4.8392,-2.9006,0;4.5988,-3.3737,0;3.7488,-5.6119,0;1.5106,-4.7618,0;-.8059,-6.0401,0;-3.6759,1.9271,0;-2.7717,3.1314,0;-1.1193,-2.7058,0;-4.5815,-6.4969,0;-3.5521,-4.0596,0;2.9515,-3.9088,0;-4.3267,-6.4141,0;4.798,-3.553,0;-4.8349,.64,0;-2.5228,-1.6223,0;3.2136,-3.9646,0;3.1579,-4.2266,0;-1.8352,-8.4774,0;.4812,-7.1991,0;7.2953,-.7796,0;-4.0588,4.2905,0;-3.4086,-10.4248,0;8.6023,-2.3171,0;-.4083,3.5144,0;-4.6957,-9.2658,0;8.0671,-.6698,0;-1.5673,2.2272,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.0159,.8308,0;8.707,1.7818,0;9.337,1.4608,0;-6.9829,4.2322,0;-6.3137,4.9753,0;-7.0199,4.9384,0;-6.5264,-8.1098,0;-7.2695,-7.4406,0;-7.2325,-8.1467,0;-6.2771,-4.2972,0;-5.608,-3.554,0;-6.3141,-3.591,0;.4197,-9.1622,0;1.0889,-8.4191,0;1.1259,-9.1253,0;-.2864,-9.1992,0;-1.0295,-8.53,0;-.9926,-9.2362,0;.3959,-3.758,0;-.3472,-3.0889,0;.359,-3.0519,0;-.9424,-5.2443,0;-1.6855,-4.5751,0;-1.6485,-5.2812,0;-1.1727,6.4015,0;-1.8419,5.6584,0;-1.8788,6.3645,0;.2766,5.7693,0;-.4665,6.4385,0;.2396,6.4754,0;7.1259,1.7939,0;6.1748,1.4849,0;6.4958,2.115,0;-6.2028,2.8569,0;-5.4597,2.1878,0;-6.1658,2.1508,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.3199,-.687,0;-1.9891,-1.4301,0;-2.7138,-8.359,0;-2.6768,-9.0652,0;7.0626,-2.4324,0;6.7536,-1.4814,0;7.7559,1.4729,0;8.0649,.5218,0;-5.5706,4.3062,0;-6.2398,3.5631,0;-2.7322,-.7609,0;-2.063,-.0178,0;-5.9909,-1.1907,0;-5.3217,-.4476,0;6.6555,-3.2313,0;7.2855,-3.5523,0;2.9401,-7.9775,0;3.8912,-7.6685,0;-6.0648,.2216,0;-6.734,-.5215,0;6.6434,-4.8124,0;7.5945,-4.5034,0;4.2002,-8.6196,0;3.2491,-8.9285,0;-5.2478,-1.8599,0;-4.5786,-1.1168,0;6.0134,-4.4913,0;5.7044,-3.5402,0;2.6311,-7.0264,0;3.5822,-6.7174,0;-1.0665,-7.8239,0;-.3973,-7.0808,0;.4329,-4.4642,0;-.2363,-5.2073,0;-1.0618,4.2831,0;-1.8049,4.9522,0;-6.8079,.8907,0;-7.4771,.1476,0;6.9524,-5.7634,0;7.9034,-5.4545,0;4.5091,-9.5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DuplicatesCHEMBL5193831_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193831_p7.sdf