CompChem-Database: details for selected entry

CHEMBL5195752_s0_p7 (2538485)

FormulaC63H87N19O8
MW1238.5
InChIKeyXQKZSFSLOAHCNC-VRWANKKZNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms178
Number_Heavy_Atoms90
Number_Rings6
Number_Bonds183
Rotat_Bonds46
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors29
OpenEye_HB_Acceptors8
Lipinski_HB_Donors19
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.74
logP7.797
PSA495.82
MR350.721
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol468.05566
PM7_Total_Energy_ev-14783.66148
PM7_Electronic_Energy_ev-260330.9213
PM7_Dipole_Debye53.27034
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.269
PM7_LUMO_Energy_ev-7.828
PM7_COSMO_Area_square_ang977.19
PM7_COSMO_Volue_cubic_ang1539.34
PM7_Electron_Affinity_ev7.828
PM7_Ionization_Energy_ev14.269
PM7_Energy_Gap_ev6.441
PM7_Global_Hardness_ev3.2205
PM7_Global_Softness_ev0.3105107902499612
PM7_Chemical_Potential_ev-11.0485
PM7_Electronigativity_ev11.0485
PM7_Back_Donation_Energy_ev-0.805125
PM7_Electrophilicity_ev18.95192551622419
OPENEYE_Name(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]pentanoate
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])Cc1ccc2c(c1)cccc2)CCCNC(=[NH2])N
InChI1/C63H83N19O8/c64-46(17-7-27-73-60(65)66)53(83)80-50(34-37-21-24-40-11-1-4-14-43(40)31-37)56(86)78-47(18-8-28-74-61(67)68)54(84)77-48(19-9-29-75-62(69)70)55(85)81-52(36-39-23-26-42-13-3-6-16-45(42)33-39)58(88)82-51(35-38-22-25-41-12-2-5-15-44(41)32-38)57(87)79-49(59(89)90)20-10-30-76-63(71)72/h1-6,11-16,21-26,31-33,46-52H,7-10,17-20,27-30,34-36,64H2,(H,77,84)(H,78,86)(H,79,87)(H,80,83)(H,81,85)(H,82,88)(H,89,90)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/p+4/fC63H87N19O8/h64,73-82H,65-72H2/q+4
InChI_3D1S/C63H87N19O8/c64-46(17-7-27-73-60(65)66)53(83)80-50(34-37-21-24-40-11-1-4-14-43(40)31-37)56(86)78-47(18-8-28-74-61(67)68)54(84)77-48(19-9-29-75-62(69)70)55(85)81-52(36-39-23-26-42-13-3-6-16-45(42)33-39)58(88)82-51(35-38-22-25-41-12-2-5-15-44(41)32-38)57(87)79-49(59(89)90)20-10-30-76-63(71)72/h1-6,11-16,21-26,31-33,46-52,73-76H,7-10,17-20,27-30,34-36,64-72H2,(H,77,84)(H,78,86)(H,79,87)(H,80,83)(H,81,85)(H,82,88)(H,89,90)/p+1/t46-,47-,48-,49-,50-,51-,52-/m0/s1
AuxInfo1/1/N:1,3,2,4,6,5,45,47,46,48,7,9,8,10,12,11,49,51,50,52,16,18,17,13,15,14,53,55,54,56,19,21,20,42,44,43,28,30,29,22,24,23,25,27,26,59,61,60,63,57,62,58,33,35,34,31,36,32,37,38,40,39,41,72,64,68,66,70,65,69,67,71,79,81,80,82,76,75,78,73,74,77,85,87,86,83,88,84,89,90/E:(65,66)(67,68)(69,70)(71,72)(89,90)/F:m/E:m/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;;d13;d14;d15;;;;d7s13;d8s14;d9s15;d10s19s22;d11s20s23;d12s21s24;s16d19;s17d20;s18d21;;;;;;;;;;;;s28;s29;s30;;;;;s45;s46;s47;s48;s45;s46;s47;s48;s31s42;s32s43;s33s49;s34s50;s35s51;s36s44;s37s52;d38;d39;d40;d41;s38;s39;s40;s41;s59;s33s57;s34s58;s31s61;s35s60;s32s62;s36s63;s38s53;s39s54;s40s55;s41s56;d31;d32;d33;d34;d35;d36;d37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s64;s65;s66;s67;s72;/rC:;10.1325,-8.2852,0;9.9868,4.9145,0;0,1.0057,0;9.1268,-8.2852,0;10.8578,4.4116,0;.8679,-.4978,0;10.6303,-7.4173,0;9.1217,4.4117,0;.8679,1.5135,0;8.619,-7.4173,0;10.8636,3.4061,0;2.6038,-.4989,0;10.6314,-5.6814,0;8.2528,2.909,0;3.4748,.0022,0;10.1303,-4.8104,0;8.2513,1.9041,0;2.6012,1.5124,0;8.6201,-5.684,0;9.996,1.9056,0;1.7371,0,0;10.1325,-6.5481,0;9.1182,3.4101,0;1.7358,1.0057,0;9.1268,-6.5494,0;9.9899,2.9084,0;3.4735,1.0079,0;9.1246,-4.8117,0;9.1229,1.4024,0;6.3549,1.5177,0;7.6239,-2.2141,0;4.3545,3.2492,0;8.9897,-1.5797,0;8.3554,-.2139,0;9.1239,-2.3476,0;11.7219,-1.8469,0;7.3175,7.116,0;14.1854,.4217,0;4.3919,-2.3489,0;13.8569,-5.8105,0;4.9888,1.8833,0;8.6244,-3.9458,0;9.1234,-.3476,0;5.586,5.1155,0;11.5874,-.079,0;6.1234,-.3484,0;11.8564,-4.0789,0;4.7201,4.6153,0;10.7215,-.5792,0;6.9893,.1518,0;11.3562,-3.213,0;6.4519,5.6158,0;12.4533,.4212,0;5.2575,-.8487,0;12.3567,-4.9448,0;5.8547,2.3835,0;8.1241,-3.0799,0;3.8542,4.1151,0;9.8556,-1.0795,0;7.8552,.652,0;9.1237,-1.3476,0;10.856,-2.3472,0;6.4514,7.6158,0;14.1856,-.5783,0;5.258,-2.8487,0;14.3567,-4.9443,0;8.1834,7.6162,0;15.0512,.9219,0;3.526,-2.8491,0;14.3571,-6.6763,0;3.354,4.9809,0;5.3545,3.2494,0;8.99,-2.5797,0;7.3549,1.5179,0;9.3554,-.2136,0;8.1237,-1.3479,0;9.9901,-2.8474,0;7.3178,6.116,0;13.3192,.9215,0;4.3916,-1.3489,0;12.8569,-5.8107,0;5.8552,.6515,0;6.6239,-2.2143,0;3.8547,2.383,0;8.1236,-1.0799,0;7.8556,-1.08,0;8.258,-2.8479,0;11.7216,-.8469,0;12.588,-2.3467,0;-.4327,-.2506,0;10.3831,-8.7179,0;9.9861,5.4145,0;-.4337,1.2544,0;8.878,-8.719,0;11.29,4.6629,0;.8677,-.9978,0;11.1303,-7.4175,0;8.6888,4.6619,0;.8679,2.0135,0;8.119,-7.4173,0;11.2966,3.1561,0;2.6037,-.9989,0;11.1314,-5.6815,0;7.8199,3.159,0;3.9078,-.2479,0;10.3803,-4.3774,0;7.8183,1.6541,0;2.5999,2.0124,0;8.1201,-5.6854,0;10.4297,1.6567,0;5.2389,1.4504,0;4.7387,2.3163,0;8.1914,-4.196,0;9.0573,-3.6957,0;9.6234,-.3475,0;8.6234,-.3478,0;5.3359,5.5485,0;5.8361,4.6826,0;11.8375,-.512,0;11.3373,.3539,0;5.8733,.0845,0;6.3735,-.7814,0;11.4235,-4.3291,0;12.2894,-3.8288,0;4.47,5.0482,0;4.9702,4.1823,0;10.9716,-1.0122,0;10.4714,-.1463,0;6.7392,.5847,0;7.2394,-.2811,0;11.7892,-2.9629,0;10.9233,-3.4632,0;6.2018,6.0487,0;6.702,5.1828,0;12.7034,-.0117,0;12.2032,.8542,0;5.0074,-.4157,0;5.5076,-1.2816,0;12.7896,-4.6947,0;11.9237,-5.1949,0;6.2876,2.6337,0;7.6912,-3.3301,0;3.4213,3.8649,0;10.1058,-1.5124,0;8.2881,.9021,0;9.6237,-1.3475,0;10.6059,-1.9142,0;6.0184,7.3656,0;13.7527,-.8284,0;5.2582,-3.3487,0;14.8567,-4.9442,0;8.1833,8.1162,0;8.6165,7.3663,0;15.4843,.672,0;15.0511,1.4219,0;3.5261,-3.3491,0;3.0929,-2.5993,0;14.8571,-6.6762,0;14.1073,-7.1094,0;3.7869,5.2311,0;2.9211,4.7308,0;5.6043,3.6825,0;9.4231,-2.8296,0;7.6048,1.951,0;9.6053,.2195,0;7.8735,-.915,0;9.9902,-3.3474,0;7.7509,5.8661,0;13.3191,1.4215,0;3.9585,-1.099,0;12.607,-6.2438,0;6.4512,8.1158,0;14.6187,-.8282,0;5.691,-2.5986,0;14.1066,-4.5113,0;3.1039,5.4139,0;
DuplicatesCHEMBL5195752_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195752_s0_p7.sdf