CompChem-Database: details for selected entry

DB05875_s0_p7 (5590)

FormulaC64H103N18O15S
MW1396.69
InChIKeyOUPXSLGGCPUZJJ-AREQIBBGNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms201
Number_Heavy_Atoms98
Number_Rings4
Number_Bonds204
Rotat_Bonds53
Unbranched_Chain5
Chiral_Centers10
ONatoms33
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors24
OpenEye_HB_Acceptors15
Lipinski_HB_Donors15
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-5.23
logP1.2878
PSA555.77
MR370.633
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-231.46917
PM7_Total_Energy_ev-17195.13503
PM7_Electronic_Energy_ev-323543.89166
PM7_Dipole_Debye36.39991
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.717
PM7_LUMO_Energy_ev-6.532
PM7_COSMO_Area_square_ang1088.7
PM7_COSMO_Volue_cubic_ang1747.94
PM7_Electron_Affinity_ev6.532
PM7_Ionization_Energy_ev13.717
PM7_Energy_Gap_ev7.185
PM7_Global_Hardness_ev3.5925
PM7_Global_Softness_ev0.2783576896311761
PM7_Chemical_Potential_ev-10.1245
PM7_Electronigativity_ev10.1245
PM7_Back_Donation_Energy_ev-0.898125
PM7_Electrophilicity_ev14.266597112038971
OPENEYE_Name[amino-[[(4~{S})-5-[(2~{S})-2-[[(1~{S})-1-[(2~{R})-2-[[(1~{S})-4-amino-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfonyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-azaniumyl-pentyl]carbamoyl]pyrrolidin-1-yl]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CCS(=O)(=O)C)CC(C)C)Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCS(=O)(=O)C)CC(C)C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI1/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/p+3/fC64H103N18O15S/h65-66,72-79H,67-71H2/q+3
InChI_3D1S/C64H101N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50,72H,11-15,20-37,65-66,70-71H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)/p+2/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1
AuxInfo1/1/N:35,36,37,38,1,2,3,4,5,6,46,47,48,27,28,7,8,9,10,50,49,29,30,45,44,42,41,51,53,54,31,32,55,52,39,40,43,64,11,12,56,58,61,60,57,62,59,63,33,34,18,17,19,20,22,23,24,21,14,13,15,25,16,26,72,73,69,68,70,65,71,81,76,77,79,75,74,78,80,82,66,67,88,87,89,90,92,93,94,91,84,83,85,95,86,96,97,98/E:(1,2)(7,8)(9,10)(16,17)(18,19)(70,71)(96,97)/F:m/E:m/CRV:98.6/rA:201cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNN+N+NNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;;;s27;s28;s27;s28;s13s29;s14s30;;;;;s11;s12;s17;s18;s19;s41;s42;;s46;;s46;s48;;;s47;s48;s51;s15s50;s16s49;s20s51;s21s39;s22s44;s23s45;s24s52;s25s40;s35s36s52;d26;s15s31s33;s16s32s34;s17;s18;s20;s26;s53;s56;s13s57;s14s60;s19s62;s24s58;s23s59;s22s61;s21s63;s26s54;s25s37s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;;;s38s55d96d97;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;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;s57;s58;s59;s60;s61;s62;s63;s64;s65;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s65;s72;s73;/rC:11.7555,-.8927,0;5.599,-8.7235,0;11.7547,-1.8927,0;10.8927,-.387,0;6.599,-8.7301,0;5.0996,-7.8571,0;10.8824,-2.3921,0;10.0204,-.8864,0;7.1048,-7.8614,0;5.6054,-6.9884,0;10.0108,-1.8915,0;6.6106,-6.9862,0;2.1899,2.4664,0;4.1347,-.379,0;.4993,2.5426,0;2.8224,1.0997,0;8.2351,.24,0;4.1147,-5.8431,0;10.1137,-6.133,0;14.1137,-6.1476,0;6.7563,-3.7546,0;4.7637,-1.7473,0;6.1274,-2.3863,0;12.1073,-7.8723,0;8.12,-4.3936,0;2.6272,6.51,0;;2.3158,-2.1916,0;1.0015,0,0;3.3173,-2.1942,0;-.3065,.9518,0;2.0117,-1.239,0;1.3133,.9518,0;3.6315,-1.2432,0;10.3717,-8.866,0;9.007,-8.4949,0;9.6232,-3.5331,0;17.0673,-9.0244,0;8.492,-2.761,0;7.1137,-6.122,0;7.3672,-.2568,0;4.6179,-4.9789,0;9.6169,-5.2651,0;6.4994,-.7537,0;5.121,-4.1147,0;5.4221,2.5969,0;6.2887,3.096,0;.6298,4.7749,0;4.5555,2.0979,0;.1312,3.9081,0;14.4747,-7.5149,0;10.7427,-7.5013,0;7.1552,3.5951,0;1.1285,5.6416,0;15.3389,-8.0181,0;-.3675,3.0413,0;3.689,1.5988,0;13.6105,-7.0118,0;7.6242,-3.2578,0;5.6315,-1.2505,0;5.6242,-3.2505,0;11.6105,-7.0045,0;7.6169,-5.2578,0;9.8748,-7.9981,0;3.1285,5.6447,0;.5008,1.5426,0;2.8206,-.6503,0;8.2387,1.24,0;3.1147,-5.8394,0;13.6168,-5.2797,0;3.1259,7.3767,0;8.0218,4.0942,0;-1.2343,3.54,0;3.1899,2.4653,0;5.1347,-.3827,0;11.1137,-6.1366,0;13.1073,-7.876,0;7.1274,-2.39,0;4.76,-2.7473,0;6.7527,-4.7546,0;1.6272,6.5084,0;9.12,-4.3973,0;1.6908,3.333,0;3.6379,.4888,0;1.3645,3.0439,0;1.9569,1.6006,0;9.0993,-.2632,0;4.6115,-6.7109,0;9.6105,-6.9971,0;15.1137,-6.1512,0;5.8922,-3.2515,0;3.8995,-1.2442,0;5.6305,-1.5185,0;11.6042,-8.7365,0;7.6232,-3.5258,0;15.6999,-9.3855,0;16.7062,-7.6571,0;16.2031,-8.5213,0;12.1894,-.6443,0;5.3474,-9.1556,0;12.1872,-2.1437,0;10.8953,.113,0;6.8468,-9.1644,0;4.5996,-7.856,0;10.882,-2.8921,0;9.589,-.6336,0;7.6048,-7.8647,0;5.3557,-6.5552,0;.0518,-.4973,0;-.4893,-.1031,0;2.3663,-2.689,0;1.8263,-2.2934,0;1.4904,-.1047,0;.9488,-.4972,0;3.8059,-2.3002,0;3.2633,-2.6913,0;-.7634,.7487,0;-.5571,1.3845,0;1.5543,-1.4409,0;1.7622,-.8057,0;1.7697,.7476,0;4.0874,-1.4485,0;10.8056,-8.6176,0;9.9377,-9.1144,0;10.6201,-9.2999,0;9.2554,-8.9289,0;8.7586,-8.061,0;8.573,-8.7434,0;10.0553,-3.7846,0;9.1911,-3.2815,0;9.8748,-3.101,0;16.8157,-9.4565,0;17.3189,-8.5923,0;17.4994,-9.276,0;8.7405,-3.1949,0;8.2436,-2.3271,0;7.5458,-6.3736,0;6.6816,-5.8704,0;7.1188,.1771,0;7.6156,-.6908,0;4.1858,-4.7273,0;5.05,-5.2305,0;9.1829,-5.5135,0;10.0508,-5.0167,0;6.7478,-1.1876,0;6.251,-.3198,0;5.5531,-4.3663,0;4.6889,-3.8631,0;5.6716,2.1637,0;5.1726,3.0302,0;6.0391,3.5293,0;6.5382,2.6627,0;1.0632,4.5255,0;.1964,5.0242,0;4.8051,1.6646,0;4.306,2.5311,0;-.3022,4.1574,0;.5646,3.6587,0;14.7263,-7.0828,0;14.2231,-7.947,0;10.9911,-7.9352,0;10.4943,-7.0674,0;6.9057,4.0284,0;7.4048,3.1618,0;1.5619,5.3923,0;.6951,5.891,0;15.0873,-8.4502,0;15.5905,-7.586,0;-.6169,2.6079,0;3.9385,1.1655,0;13.1784,-6.7602,0;7.8726,-3.6917,0;5.8799,-1.6844,0;6.0563,-3.5021,0;12.0444,-6.756,0;8.049,-5.5094,0;9.6264,-7.5642,0;2.8792,5.2113,0;7.8066,1.4916,0;8.6726,1.4884,0;2.8663,-5.4055,0;2.8631,-6.2715,0;13.8684,-4.8476,0;13.1168,-5.2779,0;3.6259,7.3775,0;2.8752,7.8094,0;7.7722,4.5275,0;8.2713,3.6609,0;-.985,3.9733,0;-1.4836,3.1066,0;3.4404,2.8981,0;5.3863,.0494,0;11.3653,-5.7045,0;13.3558,-8.3099,0;7.3789,-1.9579,0;4.3261,-2.9957,0;6.3188,-5.003,0;1.3765,6.9411,0;3.6285,5.6455,0;8.4551,4.3437,0;-1.6677,3.7893,0;
DuplicatesDB05875_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p7.sdf