CompChem-Database: details for selected entry

CHEMBL5197304 (2540167)

FormulaC58H95N9O11
MW1094.44
InChIKeyPOGQLZLHMNTNMI-UXZVCMQQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms78
Number_Rings3
Number_Bonds175
Rotat_Bonds38
Unbranched_Chain3
Chiral_Centers9
ONatoms20
HB_Donor3
HB_Acceptor10
OpenEye_HB_Donors3
OpenEye_HB_Acceptors10
Lipinski_HB_Donors3
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP5.26
logP5.0768
PSA235.46
MR309.033
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-557.59772
PM7_Total_Energy_ev-13335.30289
PM7_Electronic_Energy_ev-222825.21027
PM7_Dipole_Debye2.59479
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.925
PM7_LUMO_Energy_ev0.172
PM7_COSMO_Area_square_ang935.35
PM7_COSMO_Volue_cubic_ang1434.12
PM7_Electron_Affinity_ev-0.172
PM7_Ionization_Energy_ev8.925
PM7_Energy_Gap_ev9.097
PM7_Global_Hardness_ev4.5485
PM7_Global_Softness_ev0.21985269869187643
PM7_Chemical_Potential_ev-4.3765
PM7_Electronigativity_ev4.3765
PM7_Back_Donation_Energy_ev-1.137125
PM7_Electrophilicity_ev2.1055020611190502
OPENEYE_Namemethyl (2~{S})-1-[(2~{R})-2-[[2-[[(2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[butanoyl(methyl)amino]-3-methyl-butanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]-methyl-amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate
SMILESc1ccc(cc1)CC(C(=O)N2CCCC2C(=O)OC)N(C(=O)CNC(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C(=O)C(C(C)C)N(C(=O)CCC)C)C)C)C
Canonical_SMILESCCCC(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@@H](C(=O)N1CCC[C@H]1C(=O)OC)Cc1ccccc1)C)[C@H](CC)C)C(C)C)C)CC(C)C)CC(C)C)C)C(C)C)C
InChI1/C58H95N9O11/c1-17-24-46(68)64(14)50(38(9)10)57(76)63(13)44(32-36(5)6)51(70)60-41(31-35(3)4)54(73)66-29-22-27-42(66)55(74)65(15)49(37(7)8)53(72)61-48(39(11)18-2)52(71)59-34-47(69)62(12)45(33-40-25-20-19-21-26-40)56(75)67-30-23-28-43(67)58(77)78-16/h19-21,25-26,35-39,41-45,48-50H,17-18,22-24,27-34H2,1-16H3,(H,59,71)(H,60,70)(H,61,72)/f/h59-61H
InChI_3D1S/C58H95N9O11/c1-17-24-46(68)64(14)50(38(9)10)57(76)63(13)44(32-36(5)6)51(70)60-41(31-35(3)4)54(73)66-29-22-27-42(66)55(74)65(15)49(37(7)8)53(72)61-48(39(11)18-2)52(71)59-34-47(69)62(12)45(33-40-25-20-19-21-26-40)56(75)67-30-23-28-43(67)58(77)78-16/h19-21,25-26,35-39,41-45,48-50H,17-18,22-24,27-34H2,1-16H3,(H,59,71)(H,60,70)(H,61,72)/t39-,41-,42-,43-,44-,45+,48-,49+,50-/m0/s1
AuxInfo1/1/N:25,26,27,28,29,30,31,32,33,34,35,37,39,38,36,40,44,45,1,2,3,17,18,42,4,5,19,20,21,22,46,47,41,43,54,55,56,57,58,6,48,23,24,51,49,11,12,50,52,53,14,13,15,9,7,10,16,8,61,62,63,65,67,66,64,59,60,72,73,75,74,76,70,68,71,77,69,78/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/F:m/E:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s17;s18;s17;s18;s7s19;s8s20;;;;;;;;;;;;;;;;;s6;s11;s12;s25s42;s26;;;s9s46;s10s41;s13;s14s47;s15;s16;s27s28s46;s29s30s47;s31s32s52;s33s34s53;s35s45s50;s9s21s23;s10s22s24;s13s43;s14s48;s15s50;s7s36s52;s12s37s49;s11s38s53;s16s39s51;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;s8s40;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;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;s38;s39;s39;s39;s40;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;s61;s62;s63;/rC:8.6644,-4.9398,0;8.0756,-4.1314,0;9.6594,-4.8399,0;8.4861,-3.2138,0;10.0699,-3.9223,0;9.4853,-3.1046,0;2.9108,.2372,0;13.8471,-1.9098,0;.4981,3.2926,0;11.2148,-1.6873,0;-7.065,3.915,0;9.2863,.1241,0;6.6506,.3544,0;-2.1007,3.7886,0;4.3347,-.253,0;-4.6996,4.2847,0;;12.9787,.2108,0;1.0015,0,0;13.5672,-.5996,0;-.3065,.9518,0;12.0285,-.1005,0;1.3133,.9518,0;12.9803,-1.4112,0;-8.561,1.3146,0;5.6416,2.9967,0;-.2381,6.0235,0;1.1274,6.3916,0;-4.4635,1.6869,0;-3.0981,2.055,0;4.4309,-2.487,0;3.1098,-2.9915,0;-5.9345,6.1488,0;-7.2999,5.7807,0;3.9121,1.5793,0;2.2035,-1.3438,0;8.5791,-1.457,0;-5.5637,3.0513,0;-3.8358,5.786,0;15.5791,-1.9072,0;9.8936,-2.1918,0;-7.5637,3.0482,0;8.3735,.5324,0;-8.0624,2.1814,0;5.2332,2.0838,0;.13,4.6581,0;-3.4662,3.4205,0;-.3687,3.7913,0;10.3019,-1.2789,0;5.7378,.7627,0;-2.9675,4.2873,0;3.9264,-1.1658,0;-5.5663,4.7833,0;.6287,5.5249,0;-3.9649,2.5537,0;3.5181,-2.0786,0;-6.4331,5.282,0;4.8249,1.171,0;.5008,1.5426,0;12.0248,-1.1009,0;7.4606,.9407,0;-1.2355,4.2899,0;5.3294,-.1502,0;3.0136,-.7575,0;9.3891,-.8706,0;-6.065,3.9165,0;-3.8343,4.786,0;3.7208,.8236,0;13.8486,-2.9098,0;1.3634,3.7939,0;11.3176,-2.682,0;-7.5663,4.7803,0;10.0963,.7105,0;6.7534,-.6403,0;-2.0992,2.7886,0;3.7483,.5571,0;-4.698,3.2847,0;14.7123,-1.4085,0;8.4602,-5.3962,0;7.5784,-4.1835,0;9.952,-5.2453,0;8.1917,-2.8097,0;10.5674,-3.8724,0;.0518,-.4973,0;-.4893,-.1031,0;13.4116,.4611,0;12.7746,.6672,0;1.4904,-.1047,0;.9488,-.4972,0;13.9392,-.9336,0;13.9386,-.2648,0;-.7634,.7487,0;-.5571,1.3845,0;11.9243,.3885,0;11.5311,-.152,0;1.5638,1.3845,0;12.7773,-1.8681,0;-8.9944,1.564,0;-8.1276,1.0653,0;-8.8104,.8813,0;5.1851,3.2008,0;6.098,2.7925,0;5.8457,3.4531,0;.0112,6.4569,0;-.4874,5.5901,0;-.6715,6.2729,0;1.3767,6.825,0;.694,6.641,0;1.5608,6.1423,0;-4.8969,1.9363,0;-4.7129,1.2535,0;-4.0301,1.4376,0;-3.3474,1.6217,0;-2.8487,2.4884,0;-2.6647,1.8057,0;4.2268,-2.9434,0;4.6351,-2.0305,0;4.8873,-2.6911,0;3.5662,-3.1956,0;2.6533,-2.7873,0;2.9056,-3.4479,0;-6.3678,6.3981,0;-5.5011,5.8995,0;-5.6851,6.5822,0;-7.0506,6.2141,0;-7.7333,6.03,0;-7.5493,5.3473,0;4.1162,2.0357,0;3.7079,1.1229,0;3.4557,1.7835,0;2.4967,-1.7489,0;1.9103,-.9388,0;1.7985,-1.637,0;8.2859,-1.052,0;8.8723,-1.862,0;8.174,-1.7502,0;-5.9963,2.8006,0;-5.1311,3.3019,0;-5.313,2.6186,0;-3.3358,5.7867,0;-4.3358,5.7852,0;-3.8366,6.286,0;15.8285,-1.4738,0;15.3298,-2.3406,0;16.0125,-2.1565,0;9.4372,-1.9876,0;10.35,-2.3959,0;-7.9971,3.2976,0;-7.1303,2.7989,0;8.1693,.076,0;8.5776,.9888,0;-7.629,1.9321,0;-8.4958,2.4308,0;5.6897,1.8797,0;4.7768,2.288,0;-.3034,4.9074,0;.5634,4.4087,0;-3.8996,3.6699,0;-3.0328,3.1712,0;-.618,3.3579,0;10.5061,-.8225,0;5.9419,1.2191,0;-2.7182,4.7207,0;4.3828,-1.37,0;-5.317,5.2167,0;1.0621,5.2755,0;-4.3982,2.8031,0;3.0617,-1.8745,0;-6.6825,4.8486,0;4.6208,.7146,0;7.4092,1.4381,0;-1.2362,4.7899,0;5.6226,-.5552,0;
DuplicatesCHEMBL5197304
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197304.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197304.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197304.sdf