CompChem-Database: details for selected entry

CHEMBL5188332_p7 (2530301)

FormulaC68H116N15O16
MW1399.76
InChIKeyWAPWRTYMHJXFDM-ULVBFBCZNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms216
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds217
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.76
logP2.3939
PSA496.31
MR376.322
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-714.59608
PM7_Total_Energy_ev-17438.8282
PM7_Electronic_Energy_ev-319484.38457
PM7_Dipole_Debye46.46571
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.745
PM7_LUMO_Energy_ev-3.433
PM7_COSMO_Area_square_ang1159.5
PM7_COSMO_Volue_cubic_ang1846.71
PM7_Electron_Affinity_ev3.433
PM7_Ionization_Energy_ev10.745
PM7_Energy_Gap_ev7.312
PM7_Global_Hardness_ev3.656
PM7_Global_Softness_ev0.2735229759299781
PM7_Chemical_Potential_ev-7.089
PM7_Electronigativity_ev7.089
PM7_Back_Donation_Energy_ev-0.914
PM7_Electrophilicity_ev6.872801012035011
OPENEYE_Name(4~{S})-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CCC(=O)[O-])CC(C)C)CCCC[NH3+])C)C(C)C)C(C)CC)CC(C)C)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CCC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C)C
InChI1/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)64(95)76-46(25-26-54(86)87)62(93)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)63(94)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,95)(H,77,94)(H,78,92)(H,79,90)(H,80,93)(H,81,98)(H,82,96)(H,86,87)/p+1/fC68H116N15O16/h69-70,72-82H,71H2/q+1
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)64(95)76-46(25-26-54(86)87)62(93)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)63(94)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,95)(H,77,94)(H,78,92)(H,79,90)(H,80,93)(H,81,98)(H,82,96)(H,86,87)/p+2/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
AuxInfo1/1/N:25,29,30,31,32,33,34,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,48,49,46,38,39,51,64,65,66,63,67,68,56,6,55,58,57,53,59,60,52,54,24,9,20,62,61,10,13,12,11,15,14,16,17,7,19,18,8,71,72,70,74,79,76,81,80,77,82,75,78,83,73,69,99,86,97,98,87,90,89,88,92,91,93,94,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(86,87)/F:m/E:m/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;s44;;s8s46;s10s47;s11s51;s12s38;s13s26;s14s42;s15s45;s16s48;s17s49;s18;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s62;s37s41s61;s8s23s24;s10;s50;s55;s7s61;s11s39;s12s52;s9s59;s16s53;s14s54;s19s56;s17s57;s13s58;s15s60;s18s62;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s51;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;s24;s25;s25;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;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s99;s71;s72;/rC:-5.7283,7.0293,0;-5.7297,6.0293,0;-4.8645,7.5332,0;-4.8584,5.528,0;-3.9932,7.0319,0;-3.9857,6.0268,0;1.8142,1.8173,0;.4981,3.2926,0;5.6307,-11.0169,0;10.2301,-9.7897,0;3.9008,-9.0151,0;-2.1007,3.7886,0;2.1748,-3.2812,0;3.2683,-7.6484,0;2.5383,-5.6476,0;7.8637,-10.1533,0;1.9029,-7.0129,0;2.4467,.4506,0;2.8102,-1.9158,0;1.2646,-11.1103,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1817,3.1819,0;.4438,-2.2793,0;1.4955,5.0262,0;1.1274,6.3916,0;11.2319,-8.0588,0;10.8674,-6.6923,0;7.2264,-13.2507,0;5.86,-13.6152,0;-1.1945,-6.3757,0;-1.5591,-5.0093,0;2.9466,.3161,0;4.313,.6807,0;5.0464,1.9478,0;-2.4688,5.1541,0;4.7652,-10.516,0;1.7655,-10.2448,0;3.6808,2.3153,0;2.2664,-9.3793,0;4.0411,-3.0511,0;4.542,-2.1856,0;3.5402,-3.9166,0;.13,4.6581,0;9.8655,-8.4233,0;6.8618,-11.8842,0;.1719,-6.0111,0;5.0429,-1.3201,0;5.6339,-8.0169,0;-.3687,3.7913,0;9.3646,-9.2888,0;4.7673,-8.516,0;-2.9675,4.2873,0;1.3093,-2.7802,0;2.7673,-8.5139,0;3.0392,-4.7821,0;7.3627,-11.0187,0;1.0374,-6.512,0;3.3133,.9497,0;3.3112,-1.0503,0;.6287,5.5249,0;10.3664,-7.5578,0;6.3609,-12.7497,0;-.6936,-5.5102,0;3.8121,-.1848,0;4.1799,1.4487,0;.5008,1.5426,0;10.229,-10.7897,0;5.5439,-.4546,0;-3.4662,3.4205,0;2.8142,1.8162,0;3.8997,-10.0151,0;-1.2355,4.2899,0;6.4973,-10.5178,0;8.8637,-10.1543,0;4.2683,-7.6494,0;1.8102,-1.9148,0;1.9018,-8.0129,0;2.1738,-4.2812,0;1.5383,-5.6465,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;5.6296,-12.0169,0;11.0966,-9.2907,0;3.0353,-8.5141,0;-2.0992,2.7886,0;3.0414,-2.7821,0;2.7692,-6.7818,0;3.0374,-6.5141,0;7.3646,-9.2867,0;2.7695,-6.5139,0;1.5812,.9515,0;3.3093,-2.7824,0;1.7636,-11.9769,0;.2646,-11.1093,0;6.5004,-7.5178,0;-6.1617,7.2786,0;-6.1627,5.7792,0;-4.866,8.0332,0;-4.8591,5.028,0;-3.5613,7.2838,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.615,3.4314,0;2.7484,2.9323,0;2.9322,3.6151,0;.6943,-1.8466,0;.1934,-2.7121,0;.0111,-2.0289,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;10.9815,-8.4915,0;11.4824,-7.626,0;11.6647,-8.3092,0;11.3001,-6.9428,0;10.4346,-6.4419,0;11.1178,-6.2596,0;7.4769,-12.8179,0;6.9759,-13.6834,0;7.6591,-13.5011,0;6.2927,-13.8657,0;5.4272,-13.3648,0;5.6095,-14.048,0;-1.6272,-6.1252,0;-.7618,-6.6261,0;-1.445,-6.8084,0;-1.3086,-4.5765,0;-1.8095,-5.442,0;-1.9918,-4.7588,0;3.1971,.7488,0;2.6961,-.1167,0;2.5139,.5665,0;4.7458,.4302,0;3.8803,.9311,0;4.5635,1.1134,0;4.7969,2.3811,0;5.296,1.5145,0;5.4797,2.1974,0;-2.0354,4.9048,0;-2.2195,5.5875,0;5.0157,-10.0832,0;4.5147,-10.9487,0;2.1982,-10.4953,0;1.3327,-9.9944,0;4.1141,2.5648,0;3.2475,2.0658,0;2.6992,-9.6298,0;1.8337,-9.1289,0;4.4738,-3.3016,0;3.6083,-2.8006,0;4.9748,-2.4361,0;4.1093,-1.9352,0;3.9729,-4.1671,0;3.1074,-3.6661,0;-.3034,4.9074,0;.5634,4.4087,0;10.2983,-8.6738,0;9.4328,-8.1729,0;7.2946,-12.1347,0;6.4291,-11.6338,0;.4224,-5.5783,0;-.0785,-6.4438,0;5.4757,-1.5706,0;4.6102,-1.0697,0;5.3843,-7.5836,0;5.8834,-8.4502,0;-.618,3.3579,0;8.9318,-9.0384,0;5.0169,-8.9493,0;-3.4009,4.5366,0;1.0589,-3.213,0;3.2001,-8.7643,0;3.472,-5.0326,0;7.7955,-11.2692,0;.7869,-6.9448,0;3.5628,.5164,0;3.7439,-1.3008,0;.1953,5.7742,0;9.9337,-7.3074,0;5.9282,-12.4993,0;-.4431,-5.0774,0;4.2448,-.4353,0;4.4294,1.0155,0;9.7957,-11.0393,0;10.6618,-11.0402,0;5.9766,-.7051,0;5.1111,-.2042,0;-3.8996,3.6699,0;-3.0328,3.1712,0;3.0647,2.249,0;3.4664,-10.2646,0;-1.2362,4.7899,0;6.4978,-10.0178,0;9.1132,-10.5876,0;4.5187,-7.2167,0;1.5607,-1.4815,0;1.4686,-8.2625,0;1.7405,-4.5307,0;1.2888,-5.2132,0;2.0124,-.7989,0;6.501,-7.0178,0;5.7943,-.0219,0;-3.7155,2.9871,0;
DuplicatesCHEMBL5188332_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188332_p7.sdf