CompChem-Database: details for selected entry

CHEMBL5192377_p7_t0 (2534751)

FormulaC77H98N10O14S2
MW1451.8
InChIKeyGYSHDTUCNXCSMQ-VDEDYNOQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms203
Number_Heavy_Atoms103
Number_Rings8
Number_Bonds210
Rotat_Bonds44
Unbranched_Chain5
Chiral_Centers4
ONatoms24
HB_Donor10
HB_Acceptor13
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors8
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP5.97
logP12.9478
PSA372.46
MR408.887
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-483.54676
PM7_Total_Energy_ev-17131.07531
PM7_Electronic_Energy_ev-305645.44814
PM7_Dipole_Debye53.44197
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.619
PM7_LUMO_Energy_ev-2.012
PM7_COSMO_Area_square_ang1120.03
PM7_COSMO_Volue_cubic_ang1865.48
PM7_Electron_Affinity_ev2.012
PM7_Ionization_Energy_ev7.619
PM7_Energy_Gap_ev5.607
PM7_Global_Hardness_ev2.8035
PM7_Global_Softness_ev0.35669698591046906
PM7_Chemical_Potential_ev-4.8155
PM7_Electronigativity_ev4.8155
PM7_Back_Donation_Energy_ev-0.700875
PM7_Electrophilicity_ev4.135730381665775
OPENEYE_Name(2~{E})-2-[(2~{E},4~{E})-5-[1-[6-[[(5~{S})-6-amino-5-[3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoylamino]-6-oxo-hexyl]amino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-indoline-5-sulfonate
SMILESc1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N)CCCCNC(=O)CCCCC[N+]4=C(C(c5c4ccc(c5)S(=O)(=O)[O-])(C)C)C=CC=CC=C6C(c7cc(ccc7N6C)S(=O)(=O)[O-])(C)C)C)C)Cc8ccccc8
Canonical_SMILESO=C(N[C@H](C(=O)N)CCCCNC(=O)CCCCC[N]1=C(/C=C/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1)C)C
InChI1/C77H98N10O14S2/c1-52(81-74(93)53(2)82-75(94)63(49-55-26-14-9-15-27-55)84-71(90)41-47-86-45-39-57(40-46-86)101-66-30-20-19-28-56(66)48-54-24-12-8-13-25-54)73(92)80-43-38-70(89)83-62(72(78)91)29-21-22-42-79-69(88)33-18-11-23-44-87-65-37-35-59(103(98,99)100)51-61(65)77(5,6)68(87)32-17-10-16-31-67-76(3,4)60-50-58(102(95,96)97)34-36-64(60)85(67)7/h8-10,12-17,19-20,24-28,30-32,34-37,50-53,57,62-63H,11,18,21-23,29,33,38-49H2,1-7H3,(H9-,78,79,80,81,82,83,84,88,89,90,91,92,93,94,95,96,97,98,99,100)/f/h79-84,86H,78H2
InChI_3D1S/C77H99N10O14S2/c1-52(81-74(93)53(2)82-75(94)63(49-55-26-14-9-15-27-55)84-71(90)41-47-86-45-39-57(40-46-86)101-66-30-20-19-28-56(66)48-54-24-12-8-13-25-54)73(92)80-43-38-70(89)83-62(72(78)91)29-21-22-42-79-69(88)33-18-11-23-44-87-65-37-35-59(103(98,99)100)51-61(65)77(5,6)68(87)32-17-10-16-31-67-76(3,4)60-50-58(102(95,96)97)34-36-64(60)85(67)7/h8-10,12-17,19-20,24-28,30-32,34-37,50-53,57,62-63H,11,18,21-23,29,33,38-49H2,1-7H3,(H2,78,91)(H,79,88)(H,80,92)(H,81,93)(H,82,94)(H,83,89)(H,84,90)(H,95,96,97)(H,98,99,100)/p+1/b16-10+,32-17+,67-31+/t52-,53-,62-,63-/m0/s1
AuxInfo1/2/N:56,57,52,53,54,55,58,1,2,37,65,3,4,5,6,35,36,64,7,8,66,68,67,9,10,11,12,13,69,16,33,34,61,17,18,14,15,63,45,46,62,73,72,71,47,48,70,59,60,19,20,75,76,23,24,25,49,29,30,21,22,74,77,26,27,28,31,32,38,40,39,41,42,43,44,50,51,81,82,83,86,87,84,85,78,79,80,89,91,90,92,93,94,95,88,96,97,98,99,100,101,102,103/E:(3,4)(5,6)(12,13)(14,15)(24,25)(26,27)(39,40)(45,46)(95,96,97)(98,99,100)/F:m/E:m/CRV:87+1,100-1,102.6,103.6/rA:201cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNNO-OOOOOOOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;d15;;;s19;s20;d9s10;d11s12;d13;s14d21;s15d22;d16s25;s17d19;s18d20;;;w31;s32;s33;w34;w35s36;;;;;;;;;;s45;s46;s45s46;s21s31;s22s32;s50;s50;s51;s51;;;;s23s25;s24;s38;s39;s40;s61;s64;;s65;s66;s66;s62;s67;s63;s68;s41s69;s42s56;s43s57;s44s60;s26s31s58;s47s48s70;s27d32s71;s41;s38s73;s42s72;s40s74;s39s77;s43s75;s44s76;;d38;d39;d40;d41;d42;d43;d44;;;;;;s28s49;s29s88d96d97;s30d98d99s100;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s34;s35;s36;s37;s45;s45;s46;s46;s47;s47;s48;s48;s49;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s81;s81;s82;s83;s84;s85;s86;s87;s79;/rC:8,-2.9621,0;17.5358,-15.6722,0;7.0225,-3.173,0;8.6757,-3.6994,0;17.8476,-14.722,0;16.5582,-15.8829,0;5.4972,-7.9482,0;6.1664,-8.6914,0;6.7175,-4.1308,0;8.3707,-4.6572,0;17.175,-13.975,0;15.8856,-15.1359,0;5.8007,-6.9954,0;.868,1.5138,0;9.4954,6.2043,0;7.149,-8.4795,0;0,1.0058,0;9.4895,7.21,0;.868,-.4978,0;7.7533,7.2101,0;1.736,-.0012,0;7.7494,6.2101,0;7.3901,-4.8777,0;16.1906,-14.1782,0;6.7833,-6.7835,0;1.736,1.0058,0;8.6215,5.7066,0;7.4624,-7.5245,0;;8.6185,7.7129,0;3.2858,.5023,0;7.4106,4.6162,0;5.0358,.5024,0;6.5356,3.1006,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;12.4269,.2627,0;14.1154,-11.6733,0;17.1108,-4.9392,0;17.4938,-2.5759,0;18.8093,-8.1197,0;18.9432,-10.5101,0;16.5058,-11.5394,0;9.9885,-9.5383,0;10.2266,-7.8197,0;10.9842,-9.6762,0;11.2223,-7.9576,0;9.6148,-8.6107,0;2.6938,-.3125,0;7.0009,5.5362,0;3.5598,-.8125,0;1.9819,-1.9112,0;5.4853,4.6613,0;6.4132,6.3453,0;20.1475,-9.606,0;18.8692,-11.9224,0;3.0028,2.268,0;7.0867,-5.8306,0;15.0196,-12.8777,0;11.7577,1.0059,0;13.4463,-10.9302,0;17.78,-5.6824,0;11.0886,1.749,0;10.4194,2.4921,0;15.4124,-1.7588,0;9.7503,3.2353,0;14.7433,-1.0156,0;16.0816,-2.5019,0;12.7771,-10.187,0;9.0812,3.9784,0;18.4491,-6.4255,0;14.0741,-.2725,0;16.7507,-3.245,0;19.4784,-8.8628,0;18.2,-11.1793,0;15.7627,-12.2085,0;2.6938,1.3169,0;11.6062,-8.8866,0;8.412,4.7215,0;18.4449,-2.8849,0;13.405,.4707,0;19.1183,-7.1686,0;17.4198,-3.9882,0;15.0936,-11.4654,0;18.7353,-9.532,0;17.4569,-11.8484,0;-1.7306,-1.0025,0;12.1179,-.6883,0;13.8064,-12.6244,0;16.1327,-5.1472,0;17.2859,-1.5977,0;17.8311,-8.3276,0;19.8942,-10.8191,0;16.2979,-10.5612,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.617,8.7114,0;9.617,8.7143,0;8.6156,9.7129,0;8.44,-7.3137,0;-.8653,-.5013,0;8.617,8.7129,0;8.1517,-2.4857,0;17.8704,-16.0437,0;6.6863,-2.8029,0;9.164,-3.5918,0;18.3368,-14.6187,0;16.4044,-16.3587,0;5.0084,-8.0536,0;6.0126,-9.1671,0;6.2287,-4.2362,0;8.7086,-5.0258,0;17.3309,-13.4999,0;15.3969,-15.2413,0;5.4645,-6.6253,0;.868,2.0138,0;9.9285,5.9543,0;7.4836,-8.8511,0;-.4337,1.2545,0;9.9218,7.4613,0;.8677,-.9978,0;7.3205,7.4603,0;5.2858,.0694,0;6.0356,3.1005,0;5.2857,1.8015,0;7.5357,2.2346,0;6.7858,.9355,0;9.4995,-9.6422,0;10.0065,-10.0379,0;10.3797,-7.3437,0;9.7842,-7.5867,0;10.8297,-10.1517,0;11.4252,-9.9118,0;11.7107,-7.8508,0;11.2029,-7.458,0;9.191,-8.8761,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;5.2354,5.0943,0;5.7353,4.2283,0;5.0523,4.4113,0;6.0087,6.0514,0;6.8177,6.6392,0;6.1193,6.7498,0;19.776,-9.9405,0;20.5191,-9.2714,0;20.4821,-9.9775,0;19.2408,-11.5878,0;18.4976,-12.257,0;19.2038,-12.294,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.6102,-5.6789,0;7.5631,-5.9823,0;14.685,-12.5061,0;14.648,-13.2122,0;12.1293,1.3404,0;11.3862,.6713,0;13.8179,-10.5956,0;13.0747,-11.2648,0;17.4084,-6.0169,0;18.1515,-5.3478,0;11.4602,2.0836,0;10.717,1.4144,0;10.791,2.8267,0;10.0479,2.1576,0;15.0409,-2.0933,0;15.784,-1.4242,0;9.3787,2.9007,0;10.1219,3.5698,0;15.1149,-.6811,0;14.3717,-1.3502,0;15.71,-2.8365,0;16.4531,-2.1673,0;13.1487,-9.8525,0;12.4056,-10.5216,0;8.7096,3.6438,0;9.4527,4.313,0;18.0776,-6.7601,0;18.8207,-6.0909,0;13.7026,-.6071,0;14.4457,.0621,0;16.3791,-3.5796,0;19.85,-8.5283,0;17.8655,-10.8077,0;16.0973,-12.5801,0;18.5489,-3.374,0;18.8165,-2.5503,0;13.5595,.9462,0;19.6073,-7.0647,0;17.9089,-3.8842,0;15.2481,-10.9899,0;18.2597,-9.3775,0;17.5609,-12.3375,0;12.0291,-8.6199,0;
DuplicatesCHEMBL5192377_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192377_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192377_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192377_p7_t0.sdf