CompChem-Database: details for selected entry

CHEMBL5190604_p0 (2532842)

FormulaC59H74N6O13
MW1075.27
InChIKeyZCAQBOSIIBURQH-SWDWOJRENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms78
Number_Rings5
Number_Bonds156
Rotat_Bonds36
Unbranched_Chain4
Chiral_Centers3
ONatoms19
HB_Donor2
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors2
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP5.53
logP7.873
PSA220.25
MR295.303
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-446.97366
PM7_Total_Energy_ev-13200.94544
PM7_Electronic_Energy_ev-209804.18444
PM7_Dipole_Debye17.11766
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.571
PM7_LUMO_Energy_ev-0.781
PM7_COSMO_Area_square_ang881.06
PM7_COSMO_Volue_cubic_ang1370.19
PM7_Electron_Affinity_ev0.781
PM7_Ionization_Energy_ev8.571
PM7_Energy_Gap_ev7.79
PM7_Global_Hardness_ev3.895
PM7_Global_Softness_ev0.25673940949935814
PM7_Chemical_Potential_ev-4.676
PM7_Electronigativity_ev4.676
PM7_Back_Donation_Energy_ev-0.97375
PM7_Electrophilicity_ev2.806800513478819
OPENEYE_Name2-[[2-(~{N}-[2-[[2-[[2-[[(2~{R})-2-aminopropanoyl]-[(1~{S})-1-(4-methoxyphenyl)ethyl]amino]acetyl]-[(1~{S})-1-(4-methoxyphenyl)ethyl]amino]acetyl]-(3-isopropoxypropyl)amino]acetyl]-3,5-dimethoxy-anilino)acetyl]-[2-(2-phenoxyphenyl)ethyl]amino]acetic acid
SMILESc1ccc(cc1)Oc2ccccc2CCN(C(=O)CN(c3cc(cc(c3)OC)OC)C(=O)CN(C(=O)CN(C(=O)CN(C(=O)C(C)N)C(c4ccc(cc4)OC)C)C(c5ccc(cc5)OC)C)CCCOC(C)C)CC(=O)O
Canonical_SMILESCOc1cc(OC)cc(c1)N(C(=O)CN(C(=O)CN([C@H](c1ccc(cc1)OC)C)C(=O)CN([C@H](c1ccc(cc1)OC)C)C(=O)[C@H](N)C)CCCOC(C)C)CC(=O)N(CC(=O)O)CCc1ccccc1Oc1ccccc1
InChI1/C59H74N6O13/c1-40(2)77-31-15-29-61(54(66)36-63(42(4)44-20-24-48(73-6)25-21-44)57(69)38-64(59(72)41(3)60)43(5)45-22-26-49(74-7)27-23-45)35-56(68)65(47-32-51(75-8)34-52(33-47)76-9)37-55(67)62(39-58(70)71)30-28-46-16-13-14-19-53(46)78-50-17-11-10-12-18-50/h10-14,16-27,32-34,40-43H,15,28-31,35-39,60H2,1-9H3,(H,70,71)/f/h70H
InChI_3D1S/C59H74N6O13/c1-40(2)77-31-15-29-61(54(66)36-63(42(4)44-20-24-48(73-6)25-21-44)57(69)38-64(59(72)41(3)60)43(5)45-22-26-49(74-7)27-23-45)35-56(68)65(47-32-51(75-8)34-52(33-47)76-9)37-55(67)62(39-58(70)71)30-28-46-16-13-14-19-53(46)78-50-17-11-10-12-18-50/h10-14,16-27,32-34,40-43H,15,28-31,35-39,60H2,1-9H3,(H,70,71)/t41-,42+,43+/m1/s1
AuxInfo1/1/N:40,41,39,37,38,42,43,44,45,1,3,4,2,5,52,6,11,12,13,7,8,9,10,14,15,16,17,46,54,53,55,18,19,20,47,48,50,49,51,59,58,56,57,21,22,23,24,26,27,25,29,30,28,32,34,31,33,36,35,60,62,65,63,64,61,67,69,66,68,71,72,70,74,75,76,77,78,73/E:(1,2)(8,9)(11,12)(17,18)(20,21)(22,23)(24,25)(26,27)(32,33)(51,52)(70,71)(75,76)/F:40,41,39,37,38,42,43,44,45,1,3,4,2,5,52,6,11,12,13,7,8,9,10,14,15,16,17,46,54,53,55,18,19,20,47,48,50,49,51,59,58,56,57,21,22,23,24,26,27,25,29,30,28,32,34,31,33,36,35,60,62,65,63,64,61,67,69,66,68,72,71,70,74,75,76,77,78,73/E:(1,2)(8,9)(11,12)(17,18)(20,21)(22,23)(24,25)(26,27)(32,33)(51,52)(75,76)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3;d4;s5;d7;s8;d9;s10;;;;s7d8;s9d10;d6;d18s19;d11s12;s14d15;s16d17;d13s23;s18d20;d19s20;;;;;;;;;;;;;;;;s23;s31;s32;s33;s34;s36;;s46;s52;s52;s21s37;s22s38;s35s39;s40s41;s58;s24s31s50;s32s47s54;s33s48s56;s35s49s57;s34s51s53;d31;d32;d33;d34;d35;d36;s36;s25s28;s26s42;s27s43;s29s44;s30s45;s55s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s60;s72;/rC:;3.2566,5.6406,0;-.8675,.4975,0;.8675,.4975,0;3.2595,4.6406,0;2.392,6.1431,0;-6.173,14.5509,0;-4.6679,15.414,0;.6747,13.143,0;1.5466,14.643,0;-.8675,1.5027,0;.8675,1.5027,0;2.389,4.138,0;-6.673,15.4229,0;-5.1679,16.286,0;1.5437,12.6379,0;2.4157,14.1379,0;-4.3186,8.0327,0;-5.184,9.5367,0;-6.0537,8.0354,0;-5.1729,14.5509,0;.6805,14.143,0;1.5215,5.6405,0;-4.3142,9.0328,0;0,2.0104,0;-6.173,16.2949,0;2.4186,13.1327,0;1.5155,4.6354,0;-5.184,7.5315,0;-6.0582,9.0405,0;-3.4438,10.5302,0;-1.7058,12.5251,0;-3.432,14.5302,0;-1.7176,8.5251,0;-1.694,16.5251,0;-3.4556,6.5302,0;-5.1699,12.5353,0;-.3299,15.8871,0;-2.056,17.8922,0;3.1165,9.8769,0;2.1114,8.1478,0;-7.6704,17.1653,0;3.2802,11.6302,0;-6.0501,6.0316,0;-7.7902,9.0431,0;.0085,6.52,0;-2.5763,11.0276,0;-2.5704,13.0276,0;-2.5645,15.0276,0;-2.5822,9.0277,0;-2.5881,7.0277,0;.0203,10.52,0;-.856,7.0225,0;-.8442,11.0225,0;.8849,10.0174,0;-4.3024,13.0327,0;-.8324,15.0225,0;-2.5586,17.0276,0;2.614,9.0123,0;-3.4231,17.5302,0;-3.4467,9.5302,0;-1.7088,11.5251,0;-3.4349,13.5302,0;-1.697,15.5251,0;-1.7206,7.5251,0;-4.3083,11.0328,0;-.8383,13.0225,0;-4.2965,15.0327,0;-.8501,9.0225,0;-.8265,17.0225,0;-4.3201,7.0328,0;-3.4585,5.5302,0;0,3.7604,0;-6.6704,17.1624,0;3.2832,12.6302,0;-5.184,6.5315,0;-6.9234,9.5418,0;1.7494,9.5149,0;0,-.5,0;3.6896,5.8906,0;-1.3001,.2469,0;1.3001,.2469,0;3.6929,4.3912,0;2.3927,6.6431,0;-6.4236,14.1183,0;-4.1679,15.4118,0;.2406,12.8949,0;1.5474,15.143,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3905,3.638,0;-7.173,15.4229,0;-4.9153,16.7175,0;1.5408,12.1379,0;2.8487,14.3879,0;-3.886,7.7821,0;-5.1818,10.0367,0;-6.4864,7.7848,0;-4.9212,12.1016,0;-5.4186,12.969,0;-5.6037,12.2866,0;.1024,15.6358,0;-.7621,16.1383,0;-.0786,16.3193,0;-1.6237,17.6409,0;-2.4883,18.1434,0;-1.8047,18.3244,0;3.5488,9.6256,0;2.6842,10.1281,0;3.3678,10.3091,0;1.6791,8.399,0;2.5437,7.8965,0;1.8601,7.7155,0;-7.6719,16.6653,0;-7.669,17.6653,0;-8.1704,17.1668,0;2.7802,11.6316,0;3.7802,11.6287,0;3.2787,11.1302,0;-6.3,6.4646,0;-5.8001,5.5985,0;-6.4831,5.7816,0;-7.5409,8.6098,0;-8.0396,9.4765,0;-8.2236,8.7938,0;.2598,6.9523,0;-.2428,6.0877,0;-2.3275,10.5939,0;-2.825,11.4614,0;-2.8216,12.5954,0;-2.3191,13.4599,0;-2.3157,14.5939,0;-2.8132,15.4614,0;-2.3309,9.4599,0;-2.8334,8.5954,0;-2.3393,6.5939,0;-2.8368,7.4614,0;-.231,10.0877,0;.2716,10.9523,0;-.6048,7.4548,0;-1.1073,6.5903,0;-.5929,11.4548,0;-1.0955,10.5903,0;.6336,9.5852,0;1.1361,10.4497,0;-4.0537,12.599,0;-1.0837,14.5902,0;-2.8098,16.5953,0;3.0462,8.761,0;-3.8569,17.2814,0;-3.4216,18.0302,0;-3.8923,5.2815,0;
DuplicatesCHEMBL5190604_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190604_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190604_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190604_p0.sdf