CompChem-Database: details for selected entry

ChEBI47924_p0 (13867)

FormulaC70H96N10O8
MW1205.59
InChIKeyDPXJXGNXKOVBJV-RDJBUYSLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms88
Number_Rings8
Number_Bonds191
Rotat_Bonds37
Unbranched_Chain8
Chiral_Centers8
ONatoms18
HB_Donor8
HB_Acceptor8
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP9.23
logP9.744
PSA239.28
MR350.364
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-324.03655
PM7_Total_Energy_ev-14121.59284
PM7_Electronic_Energy_ev-238550.38154
PM7_Dipole_Debye1.74715
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.108
PM7_LUMO_Energy_ev0.094
PM7_COSMO_Area_square_ang1062.29
PM7_COSMO_Volue_cubic_ang1571.92
PM7_Electron_Affinity_ev-0.094
PM7_Ionization_Energy_ev9.108
PM7_Energy_Gap_ev9.202
PM7_Global_Hardness_ev4.601
PM7_Global_Softness_ev0.21734405564007825
PM7_Chemical_Potential_ev-4.507
PM7_Electronigativity_ev4.507
PM7_Back_Donation_Energy_ev-1.15025
PM7_Electrophilicity_ev2.207460226037818
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-1-benzhydryl-2-[6-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenyl-propanoyl]amino]hexylamino]-2-oxo-ethyl]-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NCCCCCCNC(=O)C(C(c3ccccc3)c4ccccc4)NC(=O)C5CCCN5C(=O)C(C6CCCCC6)NC(=O)C(C)NC)NC(=O)C7CCCN7C(=O)C(C8CCCCC8)NC(=O)C(C)NC
Canonical_SMILESCN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C1CCCCC1)NC(=O)[C@@H](NC)C)C1CCCCC1)C
InChI1/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/f/h73-78H
InChI_3D1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1
AuxInfo1/1/N:53,54,55,56,57,58,1,2,3,4,33,34,5,6,7,8,9,10,11,12,35,36,37,38,59,60,39,40,13,14,15,16,17,18,19,20,43,44,45,46,41,42,61,62,47,48,69,70,21,22,23,24,51,52,49,50,63,64,65,66,67,68,31,32,25,26,29,30,27,28,79,80,75,76,77,78,73,74,71,72,87,88,81,82,85,86,83,84/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32,33,34,35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:184cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;;;;;s33;s33;s34;s34;;;s39;s40;s35;s36;s37;s38;s39;s40;s25s41;s26s42;s43s44;s45s46;;;;;;s57;s57;s58;s59;s60;s21s22;s23s24;s27s51;s28s52;s29s63;s30s64;s31s53;s32s54;s27s47s49;s28s48s50;s25s67;s26s68;s29s61;s30s62;s31s65;s32s66;s55s69;s56s70;d25;d26;d27;d28;d29;d30;d31;d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s34;s34;s35;s35;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;s50;s51;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s73;s74;s75;s76;s77;s78;s79;s80;/rC:7.4385,3.3255,0;6.0566,-1.8099,0;-8.613,-7.9178,0;-7.2311,-2.7825,0;7.4403,2.3255,0;6.5744,3.8289,0;5.0566,-1.8117,0;6.56,-.9458,0;-8.6148,-6.9178,0;-7.7489,-8.4213,0;-6.2311,-2.7807,0;-7.7346,-3.6466,0;6.5692,1.8238,0;5.7033,3.3273,0;4.5549,-.9406,0;6.0584,-.0747,0;-7.7438,-6.4161,0;-6.8779,-7.9196,0;-5.7294,-3.6517,0;-7.2329,-4.5176,0;5.6963,2.3221,0;5.0532,-.0677,0;-6.8709,-6.9145,0;-6.2278,-4.5246,0;1.8142,1.8173,0;-2.9888,-6.4097,0;.4981,3.2926,0;-1.6727,-7.885,0;2.4467,.4506,0;-3.6213,-5.043,0;-2.1007,3.7886,0;-2.3046,-9.2519,0;.148,7.2868,0;2.6896,-8.9003,0;-.6177,6.6435,0;1.0899,6.9508,0;2.0464,-8.1346,0;2.3536,-9.8422,0;;-1.1745,-4.5924,0;1.0015,0,0;-2.176,-4.5924,0;-.4397,5.6542,0;1.2679,5.9615,0;1.057,-8.3126,0;1.3643,-10.0202,0;-.3065,.9518,0;-.868,-5.5442,0;1.3133,.9518,0;-2.4878,-5.5442,0;.504,5.3082,0;.711,-9.2563,0;-3.4662,3.4205,0;-3.67,-9.6201,0;-3.8358,5.786,0;-2.8006,-11.8508,0;-.154,-2.0466,0;-1.0206,-2.5457,0;.7126,-1.5476,0;-1.8871,-3.0448,0;1.5791,-1.0485,0;-2.7537,-3.5439,0;4.1799,1.4487,0;-5.3544,-6.0411,0;-.3687,3.7913,0;-.8059,-8.3836,0;3.3133,.9497,0;-4.4878,-5.542,0;-2.9675,4.2873,0;-2.8032,-10.1187,0;.5008,1.5426,0;-1.6753,-6.135,0;2.8142,1.8162,0;-3.9888,-6.4086,0;2.4457,-.5494,0;-3.6202,-4.043,0;-1.2355,4.2899,0;-1.3046,-9.2504,0;-3.8343,4.786,0;-3.3019,-10.9855,0;1.3151,2.6838,0;-2.4897,-7.2762,0;1.3634,3.7939,0;-2.5379,-8.3863,0;1.5812,.9515,0;-2.7558,-5.5439,0;-2.0992,2.7886,0;-2.8059,-8.3867,0;7.8717,3.575,0;6.3061,-2.2431,0;-9.0463,-8.1674,0;-7.4807,-2.3492,0;7.8734,2.0756,0;6.5757,4.3289,0;4.8067,-2.2448,0;7.06,-.947,0;-9.0479,-6.668,0;-7.7502,-8.9213,0;-5.9813,-2.3476,0;-8.2346,-3.6453,0;6.5702,1.3238,0;5.2713,3.579,0;4.0549,-.9416,0;6.3101,.3573,0;-7.7447,-5.9161,0;-6.4459,-8.1714,0;-5.2294,-3.6508,0;-7.4846,-4.9496,0;.3961,7.7209,0;-.2358,7.6072,0;3.1237,-9.1484,0;3.01,-8.5165,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;2.479,-7.8839,0;1.8742,-7.6652,0;2.3558,-10.3422,0;2.8465,-9.9263,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2264,-4.0951,0;-.6853,-4.4893,0;1.4904,-.1047,0;.9488,-.4972,0;-2.665,-4.4876,0;-2.1234,-4.0951,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;1.0563,-7.8126,0;.5647,-8.2256,0;.9332,-10.2734,0;1.5379,-10.4891,0;-.7634,.7487,0;-.5571,1.3845,0;-.4111,-5.3411,0;-.6174,-5.9768,0;1.7697,.7476,0;-2.9443,-5.34,0;.8888,4.9889,0;.3917,-9.6411,0;-3.0328,3.1712,0;-3.8996,3.6699,0;-3.7155,2.9871,0;-3.9194,-10.0535,0;-3.4207,-9.1867,0;-4.1034,-9.3707,0;-3.3358,5.7867,0;-4.3358,5.7852,0;-3.8366,6.286,0;-3.2332,-12.1014,0;-2.368,-11.6001,0;-2.5499,-12.2834,0;-.4035,-1.6134,0;.0955,-2.4799,0;-.771,-2.979,0;-1.2701,-2.1124,0;.463,-1.1143,0;.9621,-1.9808,0;-1.6376,-3.4781,0;-2.1366,-2.6115,0;1.3296,-.6152,0;1.8287,-1.4818,0;-2.5041,-3.9772,0;-3.0032,-3.1106,0;3.9303,1.882,0;-5.1049,-6.4744,0;-.618,3.3579,0;-.5565,-7.9502,0;3.5628,.5164,0;-4.7374,-5.1088,0;-2.7182,4.7207,0;-2.3698,-10.3681,0;3.0647,2.249,0;-4.2392,-6.8413,0;2.8784,-.7999,0;-4.053,-3.7925,0;-1.2362,4.7899,0;-1.0539,-9.6831,0;-4.2669,4.5353,0;-3.8019,-10.9863,0;
DuplicatesChEBI47924_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47924_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47924_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47924_p0.sdf