CompChem-Database: details for selected entry

CHEMBL5193598_p0 (2536106)

FormulaC68H100N16O18S
MW1461.7
InChIKeyZDQCLLOZXBVZGG-DVKVZGQWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms203
Number_Heavy_Atoms103
Number_Rings5
Number_Bonds207
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers12
ONatoms34
HB_Donor19
HB_Acceptor18
OpenEye_HB_Donors21
OpenEye_HB_Acceptors18
Lipinski_HB_Donors19
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-2.34
logP2.9149
PSA564.39
MR381.554
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-813.6921
PM7_Total_Energy_ev-18180.05759
PM7_Electronic_Energy_ev-336450.2695
PM7_Dipole_Debye8.96725
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.09
PM7_LUMO_Energy_ev-0.252
PM7_COSMO_Area_square_ang1103.88
PM7_COSMO_Volue_cubic_ang1843.63
PM7_Electron_Affinity_ev0.252
PM7_Ionization_Energy_ev8.09
PM7_Energy_Gap_ev7.838
PM7_Global_Hardness_ev3.919
PM7_Global_Softness_ev0.25516713447307987
PM7_Chemical_Potential_ev-4.171
PM7_Electronigativity_ev4.171
PM7_Back_Donation_Energy_ev-0.97975
PM7_Electrophilicity_ev2.2196020668537892
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-5-amino-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)Cc4c[nH]c5c4cccc5)CCCCN)C)C(C)CC)CCC(=O)O)CC(C)C)CCSC)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)N)CO)CCSC)CC(C)C)CCC(=O)O)C
InChI1/C68H100N16O18S/c1-7-37(4)57(66(99)75-38(5)58(91)73-32-54(87)76-46(19-12-13-24-69)61(94)81-51(68(101)102)29-40-31-72-45-18-11-9-16-42(40)45)83-65(98)53-20-14-25-84(53)67(100)48(21-22-56(89)90)79-63(96)49(27-36(2)3)80-62(95)47(23-26-103-6)78-64(97)50(28-39-30-71-44-17-10-8-15-41(39)44)77-55(88)33-74-60(93)52(35-86)82-59(92)43(70)34-85/h8-11,15-18,30-31,36-38,43,46-53,57,71-72,85-86H,7,12-14,19-29,32-35,69-70H2,1-6H3,(H,73,91)(H,74,93)(H,75,99)(H,76,87)(H,77,88)(H,78,97)(H,79,96)(H,80,95)(H,81,94)(H,82,92)(H,83,98)(H,89,90)(H,101,102)/f/h73-83,89,101H
InChI_3D1S/C68H100N16O18S/c1-7-37(4)57(66(99)75-38(5)58(91)73-32-54(87)76-46(19-12-13-24-69)61(94)81-51(68(101)102)29-40-31-72-45-18-11-9-16-42(40)45)83-65(98)53-20-14-25-84(53)67(100)48(21-22-56(89)90)79-63(96)49(27-36(2)3)80-62(95)47(23-26-103-6)78-64(97)50(28-39-30-71-44-17-10-8-15-41(39)44)77-55(88)33-74-60(93)52(35-86)82-59(92)43(70)34-85/h8-11,15-18,30-31,36-38,43,46-53,57,71-72,85-86H,7,12-14,19-29,32-35,69-70H2,1-6H3,(H,73,91)(H,74,93)(H,75,99)(H,76,87)(H,77,88)(H,78,97)(H,79,96)(H,80,95)(H,81,94)(H,82,92)(H,83,98)(H,89,90)(H,101,102)/t37-,38-,43-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
AuxInfo1/1/N:35,37,38,39,36,40,46,1,2,3,4,48,49,31,5,6,7,8,50,32,47,45,51,53,33,56,52,41,42,9,10,44,43,55,54,67,68,58,13,14,11,12,63,15,16,65,62,57,60,61,66,59,34,20,19,29,64,21,26,22,28,25,23,24,17,27,18,30,72,73,69,70,75,76,80,79,78,83,77,82,84,81,74,71,102,101,88,87,97,99,89,94,90,96,93,91,92,85,95,86,98,100,103/E:(2,3)(89,90)(101,102)/F:35,37,38,39,36,40,46,1,2,3,4,48,49,31,5,6,7,8,50,32,47,45,51,53,33,56,52,41,42,9,10,44,43,55,54,67,68,58,13,14,11,12,63,15,16,65,62,57,60,61,66,59,34,20,19,29,64,21,26,22,28,25,23,24,17,27,18,30,72,73,69,70,75,76,80,79,78,83,77,82,84,81,74,71,102,101,88,87,99,97,89,94,90,96,93,91,92,85,95,86,100,98,103/E:(2,3)/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;;;;;;;;;;;s31;s31;s17s32;;;;;;;s13;s14;s19;s20;s29;s35;s45;;s48;s48;;;s49;;;s51;s18s47;s21s36;s22s54;s23s52;s24s41;s25s51;s26s55;s27;s28s50;s30s42;s37s38s52;s39s46s64;s9s15;s10s16;s18s33s34;s53;s63;s17s64;s21s44;s22s43;s23s57;s19s61;s20s65;s27s58;s26s59;s25s60;s24s62;s28s66;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s29;s30;s54;s55;s40s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s31;s31;s32;s32;s33;s33;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s99;s100;s101;s102;/rC:;-12.1858,-10.8008,0;0,1.0058,0;-12.5926,-11.7206,0;.868,-.4978,0;-11.1906,-10.6966,0;.868,1.5138,0;-12.0042,-12.5363,0;3.2858,.5023,0;-9.3839,-12.5891,0;1.736,-.0012,0;-10.5977,-11.5018,0;2.6938,-.3125,0;-9.5958,-11.6045,0;1.736,1.0058,0;-11.0049,-12.4227,0;2.0448,-9.9973,0;.873,-8.405,0;4.4708,-.9275,0;-4.253,-9.1863,0;-1.8131,-10.2094,0;7.116,-.9788,0;.9242,-5.7597,0;3.6207,-3.1657,0;2.3094,-5.1689,0;9.3542,-1.8288,0;.5777,-10.3372,0;-6.6154,-9.5754,0;-1.6471,-7.1208,0;-9.0061,-9.4475,0;4.1975,-8.5974,0;3.9907,-9.5773,0;3.3295,-8.101,0;2.9951,-9.6859,0;1.8234,-14.1383,0;-1.7355,-11.6214,0;.9484,-2.5976,0;-.3117,-1.9555,0;.2503,-12.5492,0;5.1385,-7.4041,0;3.0028,-1.2636,0;-8.9285,-10.8596,0;5.4218,-.6186,0;-3.5082,-9.8536,0;-1.3381,-8.0719,0;1.512,-13.188,0;-.387,-7.7629,0;-6.0258,-7.4184,0;-6.7706,-6.7512,0;-5.2809,-8.0857,0;4.2116,-4.5509,0;.3063,-3.8576,0;-7.5154,-6.084,0;9.0182,-.3608,0;9.9721,-3.731,0;4.5206,-5.502,0;.564,-7.4539,0;-1.0682,-10.8766,0;8.0671,-.6698,0;.6153,-4.8087,0;3.3117,-2.2146,0;3.2605,-4.8599,0;9.6632,-2.7799,0;.8891,-11.2874,0;-5.9482,-8.8305,0;-8.2613,-10.1148,0;-.0027,-2.9065,0;1.2005,-12.2377,0;2.6938,1.3169,0;-10.2548,-13.0947,0;2.5847,-8.7689,0;-8.2603,-5.4167,0;10.6142,-2.4709,0;1.8394,-10.976,0;-2.7634,-10.5208,0;6.3729,-.3096,0;.2551,-6.5029,0;4.2628,-1.9057,0;-5.2033,-9.4978,0;-.401,-10.1318,0;8.3761,-1.6209,0;1.5663,-4.4997,0;2.9515,-3.9088,0;-7.5941,-9.3699,0;1.3,-9.3301,0;.2038,-9.1481,0;3.7277,-.2584,0;-4.0476,-8.2076,0;-1.6077,-9.2307,0;6.9081,-1.9569,0;1.9024,-5.9677,0;4.5988,-3.3737,0;2.1015,-6.147,0;10.0234,-1.0857,0;1.2449,-9.5923,0;-6.304,-10.5256,0;-2.6252,-6.9128,0;-8.8007,-8.4689,0;-.9779,-6.3777,0;-9.9564,-9.759,0;9.9692,-.0519,0;10.2811,-4.682,0;4.8295,-6.4531,0;-.4327,-.2506,0;-12.4801,-10.3966,0;-.4337,1.2545,0;-13.0899,-11.7726,0;.8677,-.9978,0;-10.9886,-10.2392,0;.868,2.0138,0;-12.2065,-12.9936,0;3.7858,.5023,0;-8.9266,-12.7913,0;4.6734,-8.7508,0;4.3994,-8.14,0;3.9923,-10.0773,0;4.4881,-9.6285,0;3.6225,-7.6959,0;2.9579,-7.7665,0;3.1006,-10.1746,0;1.3483,-14.294,0;2.2985,-13.9825,0;1.9791,-14.6134,0;-1.3631,-11.9551,0;-2.1079,-11.2878,0;-2.0691,-11.9939,0;.7939,-2.122,0;1.1029,-3.0731,0;1.4239,-2.4431,0;.1639,-1.801,0;-.7872,-2.1099,0;-.4661,-1.4799,0;.0946,-12.074,0;.406,-13.0243,0;-.2249,-12.7049,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-9.301,-10.526,0;-8.5561,-11.1932,0;5.5763,-1.0941,0;5.2674,-.143,0;-3.1746,-9.4811,0;-3.8418,-10.226,0;-1.1836,-8.5474,0;-1.8136,-8.2264,0;1.0368,-13.3437,0;1.9871,-13.0323,0;-.5415,-7.2874,0;-.2326,-8.2384,0;-6.3594,-7.7909,0;-5.6921,-7.046,0;-6.437,-6.3788,0;-7.1042,-7.1236,0;-4.9085,-8.4193,0;-4.9473,-7.7133,0;4.0571,-4.0754,0;4.6871,-4.3964,0;.7818,-3.7031,0;-.1692,-4.0121,0;-7.1818,-5.7115,0;-7.8491,-6.4564,0;8.8637,.1147,0;9.1727,-.8364,0;10.4477,-3.5765,0;9.4966,-3.8855,0;4.9961,-5.3475,0;4.045,-5.6565,0;1.0396,-7.2994,0;-.6958,-11.2102,0;7.9126,-.1943,0;.1397,-4.9632,0;2.8362,-2.3691,0;3.415,-5.3354,0;9.1876,-2.9344,0;.414,-11.4432,0;-6.3206,-8.4969,0;-7.8889,-10.4484,0;-.4782,-3.061,0;1.6757,-12.082,0;2.8483,1.7924,0;-10.3058,-13.592,0;-8.1576,-4.9274,0;-8.7354,-5.5724,0;10.7182,-1.9819,0;10.9858,-2.8055,0;2.2118,-11.3096,0;-2.8661,-11.0101,0;6.4769,.1795,0;-.234,-6.3989,0;4.6344,-2.2403,0;-5.306,-9.9871,0;-.5567,-9.6566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DuplicatesCHEMBL5193598_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p0.sdf