CompChem-Database: details for selected entry

CHEMBL5194475 (2537086)

FormulaC55H64N6O6
MW905.15
InChIKeyZKSMPIMHIMQEPW-LIAJJOMENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms67
Number_Rings9
Number_Bonds139
Rotat_Bonds25
Unbranched_Chain9
Chiral_Centers10
ONatoms12
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP5.7
logP7.996
PSA157.02
MR265.14
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-117.04524
PM7_Total_Energy_ev-10507.44991
PM7_Electronic_Energy_ev-144546.89951
PM7_Dipole_Debye11.91837
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.135
PM7_LUMO_Energy_ev-0.527
PM7_COSMO_Area_square_ang859.69
PM7_COSMO_Volue_cubic_ang1192.58
PM7_Electron_Affinity_ev0.527
PM7_Ionization_Energy_ev9.135
PM7_Energy_Gap_ev8.608
PM7_Global_Hardness_ev4.304
PM7_Global_Softness_ev0.23234200743494424
PM7_Chemical_Potential_ev-4.831
PM7_Electronigativity_ev4.831
PM7_Back_Donation_Energy_ev-1.076
PM7_Electrophilicity_ev2.7112640566914497
OPENEYE_Name(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-~{N}4-octyl-~{N}3-[(1~{S},2~{R})-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCC)C(=O)NC8CC8c9ccccc9
Canonical_SMILESCCCCCCCCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChI1/C55H64N6O6/c1-2-3-4-5-6-16-27-56-50(62)43-31-60(32-44(43)51(63)57-47-28-40(47)35-17-10-7-11-18-35)54(66)38-23-25-39(26-24-38)55(67)61-33-45(52(64)58-48-29-41(48)36-19-12-8-13-20-36)46(34-61)53(65)59-49-30-42(49)37-21-14-9-15-22-37/h7-15,17-26,40-49H,2-6,16,27-34H2,1H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/f/h56-59H
InChI_3D1S/C55H64N6O6/c1-2-3-4-5-6-16-27-56-50(62)43-31-60(32-44(43)51(63)57-47-28-40(47)35-17-10-7-11-18-35)54(66)38-23-25-39(26-24-38)55(67)61-33-45(52(64)58-48-29-41(48)36-19-12-8-13-20-36)46(34-61)53(65)59-49-30-42(49)37-21-14-9-15-22-37/h7-15,17-26,40-49H,2-6,16,27-34H2,1H3,(H,56,62)(H,57,63)(H,58,64)(H,59,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48+,49+/m1/s1
AuxInfo1/1/N:48,49,50,51,52,53,3,1,2,8,9,4,5,6,7,54,18,19,14,15,16,17,12,13,10,11,55,33,31,32,37,36,34,35,24,22,23,21,20,40,38,39,44,43,41,42,47,45,46,30,29,27,28,26,25,61,60,58,59,57,56,67,66,64,65,63,62/E:(8,9)(10,11)(12,13,14,15)(17,18)(19,20,21,22)(23,24)(25,26)(29,30)(33,34)(36,37)(41,42)(45,46)(48,49)(52,53)(58,59)(64,65)/gE:(3,4)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;s22s31;s23s32;s24s33;s27s34;s28s35s41;s29s36;s30s37s43;s31s38;s32s39;s33s40;;s48;s49;s50;s51;s52;s53;s54;s25s34s35;s26s36s37;s27s45;s28s46;s29s47;s30s55;d25;d26;d27;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s58;s59;s60;s61;/rC:2.6632,-5.83,0;7.3697,.7266,0;-2.1388,13.6697,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;-2.9491,14.2558,0;-2.2354,12.6744,0;-1.0162,4.4153,0;-1.8814,2.9114,0;-1.8875,4.9166,0;-2.7527,3.4127,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;-3.8653,13.8424,0;-3.1517,12.2609,0;-1.0176,3.4153,0;-2.7602,4.4178,0;.8282,-5.0087,0;6.0205,-.7638,0;-3.9712,12.8428,0;.4993,2.5426,0;-4.2771,5.2905,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.608,9.5727,0;-2.0726,8.2065,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;-6.2827,11.4253,0;-.3065,.9518,0;1.3133,.9518,0;-5.0877,6.8788,0;-3.4679,6.8838,0;-.7691,-4.2938,0;4.846,-2.0611,0;-5.5663,12.123,0;;1.0015,0,0;-4.7841,7.8316,0;-3.7826,7.8346,0;-.5245,-3.3223,0;3.998,-1.5276,0;-5.3187,11.1522,0;6.4173,9.1662,0;5.4402,8.9538,0;4.463,8.7413,0;3.4858,8.5288,0;2.5087,8.3163,0;1.5315,8.1039,0;.5543,7.8914,0;-.4228,7.6789,0;.5008,1.5426,0;-4.2786,6.2905,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-5.4194,10.1573,0;-1.4,7.4664,0;1.3645,3.0439,0;-5.1423,4.7892,0;1.0946,-2.1481,0;3.383,.3755,0;-3.6961,9.983,0;-1.768,9.1589,0;3.1196,-6.0343,0;7.7053,1.0973,0;-1.683,13.8754,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;-2.8986,14.7533,0;-1.829,12.3831,0;-.5832,4.6653,0;-1.8799,2.4114,0;-1.8868,5.4166,0;-3.1846,3.1608,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;-4.2704,14.1354,0;-3.2,11.7633,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;-6.6884,11.7176,0;-6.5003,10.9751,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.5452,7.0805,0;-5.337,6.4454,0;-3.2161,6.4518,0;-3.0121,7.0893,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;-5.8479,12.5362,0;-.4893,-.1031,0;.9488,-.4972,0;-5.2737,7.9332,0;-3.8368,8.3317,0;-.0257,-3.3579,0;4.1864,-1.0645,0;-4.8201,11.1894,0;6.5236,8.6776,0;6.3111,9.6548,0;6.9059,9.2725,0;5.3339,9.4423,0;5.5464,8.4652,0;4.3568,9.2299,0;4.5692,8.2527,0;3.3796,9.0174,0;3.5921,8.0402,0;2.4024,8.8049,0;2.6149,7.8277,0;1.4253,8.5924,0;1.6377,7.6153,0;.4481,8.38,0;.6606,7.4028,0;-.5291,8.1675,0;-.3166,7.1903,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-5.8753,9.9521,0;-1.5523,6.9902,0;
DuplicatesCHEMBL5194475
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194475.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194475.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194475.sdf