CompChem-Database: details for selected entry

CHEMBL5193598_p7 (2536107)

FormulaC68H100N16O18S
MW1461.7
InChIKeyZDQCLLOZXBVZGG-LTWMLNSDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms205
Number_Heavy_Atoms103
Number_Rings5
Number_Bonds209
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers12
ONatoms34
HB_Donor19
HB_Acceptor18
OpenEye_HB_Donors21
OpenEye_HB_Acceptors18
Lipinski_HB_Donors17
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP-0.91
logP0.0807
PSA567.63
MR384.07
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-797.64398
PM7_Total_Energy_ev-18178.72435
PM7_Electronic_Energy_ev-347037.83079
PM7_Dipole_Debye7.78456
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.222
PM7_LUMO_Energy_ev-0.506
PM7_COSMO_Area_square_ang1024.25
PM7_COSMO_Volue_cubic_ang1814.53
PM7_Electron_Affinity_ev0.506
PM7_Ionization_Energy_ev8.222
PM7_Energy_Gap_ev7.716
PM7_Global_Hardness_ev3.858
PM7_Global_Softness_ev0.2592016588906169
PM7_Chemical_Potential_ev-4.364
PM7_Electronigativity_ev4.364
PM7_Back_Donation_Energy_ev-0.9645
PM7_Electrophilicity_ev2.468182477967859
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-carboxylato-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-azaniumyl-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-pentanoate
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)CCCC[NH3+])C)C(C)CC)CCC(=O)[O-])CC(C)C)CCSC)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)[NH3+]
Canonical_SMILES[NH3+]CCCC[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)[NH3+])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/h69-70,73-83H
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)/p+2/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:m/E:m/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s101;s102;s72;s73;/rC:;-9.3891,.612,0;0,1.0058,0;-9.3917,1.6178,0;.868,-.4978,0;-8.5198,.1164,0;.868,1.5138,0;-8.525,2.128,0;3.2858,.5023,0;-6.1046,1.1228,0;1.736,-.0012,0;-7.6531,.6153,0;2.6938,-.3125,0;-6.6945,.3065,0;1.736,1.0058,0;-7.6557,1.6223,0;-1.6778,-9.8693,0;.1481,-9.4102,0;4.4708,-.9275,0;-4.8258,-5.3951,0;-3.2243,-7.5011,0;6.5809,.6685,0;1.4594,-7.407,0;3.6207,-3.1657,0;2.3094,-5.1689,0;6.198,3.0319,0;-4.0686,-9.7415,0;-6.4274,-3.2892,0;2.6682,-10.6944,0;-5.1213,-1.2826,0;-.0443,-12.7347,0;-1.0242,-12.5279,0;.4521,-11.8667,0;-1.1328,-11.5323,0;-5.3254,-12.6432,0;-1.9626,-8.1399,0;-.4186,-4.8628,0;.2235,-3.6028,0;-3.2461,-11.8208,0;5.1385,-7.4041,0;3.0028,-1.2636,0;-6.383,-.6438,0;5.4218,-.6186,0;-4.5144,-6.3454,0;2.3592,-9.7433,0;-4.6582,-11.8984,0;2.0503,-8.7923,0;-8.0165,-4.8623,0;-8.9668,-5.1738,0;-7.0662,-4.5509,0;4.2116,-4.5509,0;.8414,-5.5049,0;-9.917,-5.4852,0;5.0946,2.0069,0;6.124,4.4442,0;4.5206,-5.502,0;1.0992,-9.1012,0;-2.9129,-8.4514,0;5.8378,1.3377,0;1.1504,-6.456,0;3.3117,-2.2146,0;3.2605,-4.8599,0;6.8671,3.775,0;-3.3237,-10.4087,0;-6.116,-4.2395,0;-6.0716,-1.5941,0;.5325,-4.5538,0;-3.9909,-11.1536,0;2.6938,1.3169,0;-6.6987,1.9359,0;-.2158,-11.1219,0;-10.8673,-5.7966,0;7.6102,3.1058,0;-2.6565,-9.6639,0;-4.203,-7.2957,0;6.3729,-.3096,0;.7902,-8.1502,0;4.2628,-1.9057,0;-5.8045,-5.1897,0;-3.8631,-8.7628,0;6.5069,2.0808,0;2.1015,-6.147,0;2.9515,-3.9088,0;-5.7601,-2.5443,0;-1.0106,-9.1245,0;-.595,-8.741,0;3.7277,-.2584,0;-4.1586,-4.6503,0;-2.5571,-6.7563,0;7.5319,.9775,0;2.4375,-7.615,0;4.5988,-3.3737,0;1.5663,-4.4997,0;5.2198,3.2399,0;-5.0188,-10.0529,0;-7.4061,-3.0838,0;1.999,-11.4375,0;-4.9159,-.304,0;3.6463,-10.9024,0;-4.3765,-1.9499,0;4.3515,2.676,0;5.3809,5.1133,0;4.8295,-6.4531,0;-.4327,-.2506,0;-9.8211,.3602,0;-.4337,1.2545,0;-9.8261,1.8654,0;.8677,-.9978,0;-8.5187,-.3836,0;.868,2.0138,0;-8.5263,2.628,0;3.7858,.5023,0;-5.6046,1.1241,0;-.1977,-13.2106,0;.4131,-12.9366,0;-1.5242,-12.5295,0;-1.0753,-13.0253,0;.8572,-12.1597,0;.7867,-11.4951,0;-1.6215,-11.6378,0;-5.6978,-12.3096,0;-4.953,-12.9769,0;-5.659,-13.0157,0;-2.1183,-7.6648,0;-1.8069,-8.6151,0;-1.4875,-7.9842,0;-.5731,-4.3873,0;-.2641,-5.3383,0;-.8941,-5.0173,0;.699,-3.4483,0;-.252,-3.7572,0;.069,-3.1272,0;-2.9125,-11.4484,0;-3.5797,-12.1932,0;-2.8737,-12.1544,0;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;-6.8582,-.7995,0;-5.9079,-.4881,0;5.5763,-1.0941,0;5.2674,-.143,0;-4.0393,-6.1897,0;-4.9895,-6.5011,0;1.8837,-9.8978,0;2.8348,-9.5888,0;-5.0306,-11.5648,0;-4.2858,-12.232,0;1.8958,-8.3167,0;2.5258,-8.6378,0;-8.1722,-4.3872,0;-7.8608,-5.3375,0;-9.1225,-4.6986,0;-8.811,-5.6489,0;-7.2219,-4.0758,0;-6.9105,-5.026,0;4.0571,-4.0754,0;4.6871,-4.3964,0;1.317,-5.3504,0;.3659,-5.6594,0;-10.0727,-5.0101,0;-9.7613,-5.9603,0;4.7601,1.6353,0;5.4292,2.3784,0;5.7894,4.0726,0;6.4586,4.8157,0;4.9961,-5.3475,0;4.045,-5.6565,0;1.2537,-9.5768,0;-2.7571,-8.9265,0;5.5032,.9662,0;.6749,-6.6105,0;2.8362,-2.3691,0;3.415,-5.3354,0;7.2017,4.1466,0;-2.9513,-10.7423,0;-5.6408,-4.0837,0;-6.5467,-1.7498,0;1.008,-4.3993,0;-4.3634,-10.8199,0;2.8483,1.7924,0;-6.5454,2.4118,0;-11.023,-5.3215,0;-10.7116,-6.2718,0;7.9448,3.4774,0;7.2757,2.7343,0;-2.8122,-9.1887,0;-4.5366,-7.6681,0;6.7445,-.6442,0;.3011,-8.0462,0;4.6344,-2.2403,0;-6.1381,-5.5621,0;-4.2356,-8.4292,0;6.996,1.9768,0;2.473,-6.4816,0;2.4625,-3.8048,0;-5.2708,-2.6471,0;3.876,2.5216,0;4.9054,4.9589,0;-11.3424,-5.9523,0;7.9818,2.7713,0;
DuplicatesCHEMBL5193598_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193598_p7.sdf