CompChem-Database: details for selected entry

CHEMBL5196341_s0_p0 (2539115)

FormulaC63H77N15O7
MW1156.4
InChIKeyZVGZOFBTFYZRHT-HJEFOOPVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms85
Number_Rings6
Number_Bonds167
Rotat_Bonds41
Unbranched_Chain4
Chiral_Centers6
ONatoms22
HB_Donor13
HB_Acceptor7
OpenEye_HB_Donors20
OpenEye_HB_Acceptors10
Lipinski_HB_Donors16
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP2.28
logP9.336
PSA394.52
MR325.612
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-120.90496
PM7_Total_Energy_ev-13636.70719
PM7_Electronic_Energy_ev-224003.89973
PM7_Dipole_Debye5.13931
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.595
PM7_LUMO_Energy_ev0.007
PM7_COSMO_Area_square_ang950.79
PM7_COSMO_Volue_cubic_ang1477.09
PM7_Electron_Affinity_ev-0.007
PM7_Ionization_Energy_ev8.595
PM7_Energy_Gap_ev8.602
PM7_Global_Hardness_ev4.301
PM7_Global_Softness_ev0.23250406882120436
PM7_Chemical_Potential_ev-4.294
PM7_Electronigativity_ev4.294
PM7_Back_Donation_Energy_ev-1.07525
PM7_Electrophilicity_ev2.143505696349686
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoic acid
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)O)C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESNC(=N)NCCC[C@@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N
InChI1/C63H77N15O7/c64-46(34-19-37-71-61(65)66)55(79)74-47(35-20-38-72-62(67)68)56(80)75-48(36-21-39-73-63(69)70)57(81)76-52(49(40-22-7-1-8-23-40)41-24-9-2-10-25-41)58(82)77-53(50(42-26-11-3-12-27-42)43-28-13-4-14-29-43)59(83)78-54(60(84)85)51(44-30-15-5-16-31-44)45-32-17-6-18-33-45/h1-18,22-33,46-54H,19-21,34-39,64H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/f/h65,67,69,71-78,84H,66,68,70H2
InChI_3D1S/C63H77N15O7/c64-46(34-19-37-71-61(65)66)55(79)74-47(35-20-38-72-62(67)68)56(80)75-48(36-21-39-73-63(69)70)57(81)76-52(49(40-22-7-1-8-23-40)41-24-9-2-10-25-41)58(82)77-53(50(42-26-11-3-12-27-42)43-28-13-4-14-29-43)59(83)78-54(60(84)85)51(44-30-15-5-16-31-44)45-32-17-6-18-33-45/h1-18,22-33,46-54H,19-21,34-39,64H2,(H,74,79)(H,75,80)(H,76,81)(H,77,82)(H,78,83)(H,84,85)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t46-,47-,48-,52-,53-,54-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,46,47,48,19,20,21,22,23,24,25,26,27,28,29,30,49,50,51,52,53,54,31,32,33,34,35,36,58,59,60,55,56,57,61,62,63,37,38,39,40,41,42,43,44,45,70,64,67,65,68,66,69,76,77,78,71,72,73,74,75,79,80,81,82,83,84,85/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(22,23,24,25)(26,27,28,29)(30,31,32,33)(40,41)(42,43)(44,45)(65,66)(67,68)(69,70)(84,85)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,46,47,48,19,20,21,22,23,24,25,26,27,28,29,30,49,50,51,52,53,54,31,32,33,34,35,36,58,59,60,55,56,57,61,62,63,37,38,39,40,41,42,43,44,45,70,64,67,65,68,66,69,76,77,78,71,72,73,74,75,79,80,81,82,83,85,84/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(22,23,24,25)(26,27,28,29)(30,31,32,33)(40,41)(42,43)(44,45)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;;;;;;;;;s46;s47;s48;s46;s47;s48;s31s32;s33s34;s35s36;s37s49;s38s50;s39s51;s40s55;s41s56;s42s57;w43;w44;w45;s43;s44;s45;s58;s37s59;s38s60;s39s61;s40s62;s41s63;s43s52;s44s53;s45s54;d37;d38;d39;d40;d41;d42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s72;s73;s74;s75;s76;s77;s78;s85;/rC:;3.7604,3.7604,0;-3.5,-1.866,0;-7.2604,1.8944,0;-9.1264,5.3944,0;-5.366,8.4048,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.3675,-1.3685,0;-2.6325,-1.3685,0;-6.7629,2.7619,0;-6.7629,1.0269,0;-8.6289,6.2619,0;-8.6289,4.5269,0;-4.4985,7.9073,0;-6.2335,7.9073,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-4.3675,-.3633,0;-2.6325,-.3633,0;-5.7577,2.7619,0;-5.7577,1.0269,0;-7.6237,6.2619,0;-7.6237,4.5269,0;-4.4985,6.9021,0;-6.2335,6.9021,0;0,2.0104,0;1.75,3.7604,0;-3.5,.1444,0;-5.25,1.8944,0;-7.116,5.3944,0;-5.366,6.3944,0;.5,9.6264,0;-1,7.7604,0;-1.866,5.2604,0;-2,3.7604,0;-3.5,3.8944,0;-3.366,5.3944,0;6,8.7604,0;-4.5,10.6264,0;2.634,7.1264,0;3.5,9.6264,0;-2,9.7604,0;.134,6.2604,0;2.5,9.6264,0;-1,9.7604,0;-.866,6.2604,0;4.5,9.6264,0;-3,9.7604,0;1.134,6.2604,0;0,3.7604,0;-3.5,1.8944,0;-5.366,5.3944,0;1.5,9.6264,0;-1,8.7604,0;-1.866,6.2604,0;-1,3.7604,0;-3.5,2.8944,0;-4.366,5.3944,0;5.5,7.8944,0;-4,11.4925,0;2.134,7.9925,0;7,8.7604,0;-5.5,10.6264,0;3.634,7.1264,0;1.5,10.6264,0;0,8.7604,0;-1.866,7.2604,0;-1,4.7604,0;-2.5,2.8944,0;-4.366,4.3944,0;5.5,9.6264,0;-4,9.7604,0;2.134,6.2604,0;0,10.4925,0;-.134,7.2604,0;-2.7321,4.7604,0;-2.5,4.6264,0;-2.634,4.3944,0;-2.866,4.5283,0;-2.866,6.2604,0;0,-.5,0;4.2604,3.7604,0;-3.5,-2.366,0;-7.7604,1.8944,0;-9.6264,5.3944,0;-5.366,8.9048,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-4.8001,-1.6192,0;-2.1999,-1.6192,0;-7.0135,3.1945,0;-7.0135,.5942,0;-8.8796,6.6945,0;-8.8796,4.0942,0;-4.0659,8.1579,0;-6.6662,8.1579,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-4.8012,-.1146,0;-2.1988,-.1146,0;-5.509,3.1956,0;-5.509,.5931,0;-7.375,6.6956,0;-7.375,4.0931,0;-4.0648,6.6534,0;-6.6673,6.6534,0;3.5,9.1264,0;3.5,10.1264,0;-2,10.2604,0;-2,9.2604,0;.134,6.7604,0;.134,5.7604,0;2.5,9.1264,0;2.5,10.1264,0;-.5,9.7604,0;-1,10.2604,0;-.866,6.7604,0;-.866,5.7604,0;4.5,9.1264,0;4.5,10.1264,0;-3,10.2604,0;-3,9.2604,0;1.134,6.7604,0;1.134,5.7604,0;0,4.2604,0;-3,1.8944,0;-5.366,4.8944,0;1.5,9.1264,0;-1.5,8.7604,0;-2.366,6.2604,0;-1,3.2604,0;-4,2.8944,0;-4.366,5.8944,0;5.75,7.4614,0;-3.5,11.4925,0;1.634,7.9925,0;7.25,8.3274,0;7.25,9.1934,0;-5.75,10.1934,0;-5.75,11.0594,0;3.884,7.5594,0;3.884,6.6934,0;1.067,10.8764,0;1.933,10.8764,0;.25,8.3274,0;-2.299,7.5104,0;-.567,5.0104,0;-2.25,2.4614,0;-4.799,4.1444,0;5.75,10.0594,0;-4.25,9.3274,0;2.384,5.8274,0;-3.116,6.6934,0;
DuplicatesCHEMBL5196341_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196341_s0_p0.sdf