CompChem-Database: details for selected entry

CHEMBL5196271_p7 (2539036)

FormulaC64H88N12O15S2
MW1329.59
InChIKeyAJOXWRNRMMCBAB-KNHAROMXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms93
Number_Rings4
Number_Bonds185
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.92
logP4.659
PSA507.02
MR350.037
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.65584
PM7_Total_Energy_ev-16071.73889
PM7_Electronic_Energy_ev-269717.255
PM7_Dipole_Debye11.26757
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.498
PM7_LUMO_Energy_ev-0.623
PM7_COSMO_Area_square_ang1080.26
PM7_COSMO_Volue_cubic_ang1486.51
PM7_Electron_Affinity_ev0.623
PM7_Ionization_Energy_ev8.498
PM7_Energy_Gap_ev7.875
PM7_Global_Hardness_ev3.9375
PM7_Global_Softness_ev0.25396825396825395
PM7_Chemical_Potential_ev-4.5605
PM7_Electronigativity_ev4.5605
PM7_Back_Donation_Energy_ev-0.984375
PM7_Electrophilicity_ev2.641036222222222
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-2-oxo-1-(2-thienylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
SMILESc1ccc(cc1)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)N)Cc2cccs2)Cc3ccc(cc3)O)C(C)C)CCSC)Cc4ccc(cc4)O)CC(=O)N)CC(C)C)CC(=O)[O-])C(C)CC)[NH3+]
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cccs1)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/f/h65,68-76H,66-67H2
InChI_3D1S/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/p+1/t36-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
AuxInfo1/1/N:35,36,37,38,39,40,41,48,1,2,3,4,5,6,15,9,10,7,8,13,14,11,12,49,16,51,50,42,44,43,45,46,47,62,63,64,17,19,18,21,20,22,53,58,52,59,55,54,56,57,23,34,60,61,24,25,30,31,27,26,28,29,32,33,67,65,66,73,68,74,69,71,70,72,76,75,90,89,77,88,91,78,79,84,85,81,80,82,83,86,87,93,92/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)(20,21)(22,23)(80,81)/F:m/E:m/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNNNOOOOOOOOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;;;d7;s8;d9;s10;s4;d4;d5s6;s7d8;s9d10;s11d12;s13d14;d15;;;;;;;;;;;;;;;;;;;;s17;s18;s19;s22;s23;s34;s35;;;s49;s24s45;s25s42;s26s43;s27s44;s28s46;s29s47;s30s49;s31s50;s32;s33;s36s37s50;s38s39s60;s40s48s61;s23;s24;s53;s26s52;s28s55;s32s54;s31s56;s33s57;s27s58;s29s59;s25s61;s30s60;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;s20;s21;s34;s16s22;s41s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;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;s65;s66;s66;s67;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s89;s90;s67;/rC:-8.5217,5.4604,0;-8.8322,6.411,0;-7.5445,5.2483,0;;-8.1585,7.1571,0;-6.8708,5.9943,0;7.894,3.6079,0;7.5309,1.9114,0;7.028,8.3922,0;7.3911,10.0888,0;8.8769,3.3976,0;8.5138,1.701,0;8.0109,8.1818,0;8.374,9.8784,0;1.0015,0,0;-.3065,.9518,0;-7.1744,6.9525,0;7.2259,2.8638,0;6.7231,9.3446,0;9.1918,2.443,0;8.6889,8.9238,0;1.3133,.9518,0;2.5952,10.365,0;4.2376,.8464,0;-6.0737,9.6638,0;4.2924,3.4916,0;4.5932,7.7551,0;3.1545,8.2001,0;-1.2475,8.4938,0;4.1483,6.3164,0;.8911,9.5701,0;4.7373,4.9304,0;-3.6834,9.5265,0;-3.3301,7.6796,0;-6.6522,12.2072,0;-1.8332,11.1758,0;-.646,11.9444,0;2.5267,5.2665,0;1.8828,4.0073,0;-4.4977,11.6091,0;9.0376,5.27,0;-6.0016,8.2514,0;6.2481,3.0731,0;5.0118,9.7108,0;2.9784,1.4902,0;2.3859,9.3872,0;-2.6599,8.4218,0;-5.91,11.537,0;6.104,5.8978,0;-1.0646,9.9887,0;7.0819,5.6885,0;3.9299,1.7979,0;-6.7438,8.9216,0;5.2702,3.2823,0;4.8025,8.733,0;2.1766,8.4093,0;-1.9897,9.164,0;5.1262,6.1071,0;-.0867,9.7794,0;3.7858,4.6227,0;-4.4256,10.1967,0;-.8553,10.9665,0;2.8343,4.315,0;-5.1678,10.8669,0;3.5467,10.6727,0;5.2154,.6372,0;-7.486,9.5917,0;3.6222,2.7494,0;3.8247,8.9423,0;5.4795,4.2602,0;1.1988,8.6186,0;-2.7319,9.8342,0;5.3355,7.085,0;-.296,8.8015,0;-5.0958,9.4545,0;3.4781,5.5742,0;1.853,11.0352,0;3.5674,.1042,0;-6.3813,10.6152,0;3.9847,4.4431,0;3.6418,7.4474,0;3.4622,7.2486,0;-1.4568,7.516,0;3.8406,7.2679,0;1.5613,10.3123,0;4.9466,5.9082,0;-3.8927,8.5487,0;-4.3079,7.8889,0;10.1697,2.2338,0;9.6668,8.7146,0;-3.0224,6.7281,0;.5008,1.5426,0;8.0597,5.4793,0;-8.8568,5.0893,0;-9.3213,6.5149,0;-7.3913,4.7723,0;-.2944,-.4041,0;-8.3138,7.6324,0;-6.3822,5.8882,0;7.7395,4.0835,0;7.1953,1.5408,0;6.6924,8.0216,0;7.2366,10.5643,0;9.2109,3.7697,0;8.6663,1.2248,0;8.1634,7.7056,0;8.708,10.2505,0;1.2949,-.4049,0;-.7821,1.1061,0;-6.9873,11.8361,0;-7.0234,12.5423,0;-6.3172,12.5783,0;-1.7285,11.6647,0;-1.9378,10.6869,0;-2.3221,11.2805,0;-.1571,11.8397,0;-1.135,12.049,0;-.5414,12.4333,0;2.0509,5.1126,0;3.0024,5.4203,0;2.3728,5.7422,0;1.729,4.4831,0;2.0367,3.5316,0;1.4071,3.8535,0;-4.8688,11.9441,0;-4.1266,11.274,0;-4.1626,11.9802,0;8.9329,4.781,0;9.1422,5.7589,0;9.5265,5.1653,0;-5.6665,8.6225,0;-5.6305,7.9163,0;6.1435,2.5841,0;6.3527,3.562,0;4.5229,9.8155,0;5.1165,10.1998,0;3.1322,1.0145,0;2.8246,1.966,0;2.8749,9.2826,0;1.897,9.4918,0;-3.031,8.7569,0;-2.2888,8.0867,0;-6.2451,11.1659,0;-5.575,11.9081,0;5.9994,5.4089,0;6.2087,6.3867,0;-1.5535,10.0933,0;-1.1692,9.4997,0;7.1865,6.1775,0;6.9772,5.1996,0;4.4056,1.9518,0;-7.0789,8.5504,0;5.1656,2.7934,0;5.2915,8.6283,0;2.072,7.9204,0;-1.6546,9.5351,0;5.0215,5.6182,0;.0179,10.2683,0;3.9397,4.1469,0;-4.0905,10.5678,0;-.3664,10.8619,0;2.9882,3.8393,0;-5.5029,10.4957,0;3.9178,10.3376,0;3.6513,11.1617,0;5.3693,.1614,0;5.5505,1.0083,0;-7.8211,9.2206,0;-7.1509,9.9628,0;3.1333,2.8541,0;3.6708,9.418,0;5.9553,4.414,0;.8637,8.2475,0;-2.6273,10.3231,0;5.8112,7.2388,0;.0751,8.4664,0;-4.942,8.9787,0;2.9892,5.6788,0;10.5048,2.6049,0;9.8206,8.2388,0;-7.8571,9.9268,0;
DuplicatesCHEMBL5196271_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p7.sdf