CompChem-Database: details for selected entry

DB16095_p7 (12823)

FormulaC60H74N10O10S2
MW1159.43
InChIKeyAKLBERUGKZNEJY-NPAANFSYNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms156
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds164
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers8
ONatoms20
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP4.79
logP4.616
PSA281.76
MR324.488
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-5.0139
PM7_Total_Energy_ev-13524.26598
PM7_Electronic_Energy_ev-228142.38967
PM7_Dipole_Debye17.525
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.165
PM7_LUMO_Energy_ev-4.987
PM7_COSMO_Area_square_ang880.23
PM7_COSMO_Volue_cubic_ang1392.04
PM7_Electron_Affinity_ev4.987
PM7_Ionization_Energy_ev12.165
PM7_Energy_Gap_ev7.178
PM7_Global_Hardness_ev3.589
PM7_Global_Softness_ev0.27862914460852606
PM7_Chemical_Potential_ev-8.576
PM7_Electronigativity_ev8.576
PM7_Back_Donation_Energy_ev-0.89725
PM7_Electrophilicity_ev10.24627695736974
OPENEYE_Name[(1~{S})-2-[[(3~{R},5~{S},8~{S},10~{a}~{R})-3-[3-[[(3~{R},5~{S},8~{S},10~{a}~{R})-8-(benzhydrylcarbamoyl)-5-[[(2~{S})-2-(methylammonio)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-8-(benzhydrylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILESc1ccc(cc1)C(c2ccccc2)NC(=O)C3CCC4N3C(=O)C(CN(CC4)S(=O)(=O)c5cccc(c5)S(=O)(=O)N6CCC7CCC(N7C(=O)C(C6)NC(=O)C(C)[NH2+]C)C(=O)NC(c8ccccc8)c9ccccc9)NC(=O)C(C)[NH2+]C
Canonical_SMILESC[NH2+][C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@@H]([NH2+]C)C)C(=O)NC(c1ccccc1)c1ccccc1)C
InChI1/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/p+2/fC60H74N10O10S2/h61-66H/q+2
InChI_3D1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/p+2/t39-,40-,45+,46+,49-,50-,51-,52-/m0/s1
AuxInfo1/1/N:53,54,55,56,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,39,40,37,38,41,42,43,44,24,45,46,59,60,25,26,27,28,51,52,29,30,47,48,49,50,57,58,35,36,33,34,31,32,69,70,67,68,65,66,63,64,61,62,75,76,73,74,71,72,77,78,79,80,81,82/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12,13,14,15,16)(18,19,20,21,22,23,24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(37,38)(39,40)(41,42,43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78,79,80)(81,82)/gE:(1,2)(3,4)/F:m/E:m/CRV:81.6,82.6/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;s11;d12;d13;s13;;d14s15;d16s17;d18s19;d20s21;s22d24;d23s24;;;;;;;;;s37;s38;;;s41;s42;;;s31s45;s32s46;s33s37;s34s38;s39s41;s40s42;;;;;s25s26;s27s28;s35s53;s36s54;s31s49s51;s32s50s52;s43s45;s44s46;s33s57;s34s58;s35s47;s36s48;s55s59;s56s60;d31;d32;d33;d34;d35;d36;;;;;s29s63d77d78;s30s64d79d80;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s58;s59;s60;s65;s66;s67;s68;s69;s70;s69;s70;/rC:9.0775,-4.5046,0;3.9557,-5.9355,0;-6.8315,16.3896,0;-9.5721,11.8321,0;9.0698,-3.5046,0;8.2183,-5.0163,0;4.9557,-5.9278,0;3.444,-5.0763,0;-5.8695,16.1164,0;-7.5531,15.6972,0;-9.2989,12.7941,0;-8.8798,11.1105,0;-4.2518,1.8418,0;8.194,-3.0113,0;7.3425,-4.523,0;5.449,-5.052,0;3.9373,-4.2005,0;-5.6267,15.1409,0;-7.3103,14.7218,0;-8.3235,13.0369,0;-7.9043,11.3533,0;-3.3279,1.4591,0;-4.3802,2.8388,0;-2.6594,3.0603,0;7.3259,-3.5179,0;4.9423,-4.1839,0;-6.3458,14.4387,0;-7.6212,12.3178,0;-2.531,2.0633,0;-3.5846,3.4531,0;1.7273,-.7173,0;-5.1336,8.2972,0;4.9192,-1.1684,0;-4.7203,11.4942,0;.4371,-3.1029,0;-7.7764,7.6873,0;3.9736,.5058,0;-3.3576,10.1377,0;3.3772,1.3085,0;-2.7422,9.3494,0;1.7173,1.7071,0;-2.7991,7.6433,0;.7172,1.7071,0;-3.0648,6.6791,0;;-4.9011,6.4414,0;.7071,-.7072,0;-5.395,7.311,0;3.3944,-.3096,0;-4.2976,9.796,0;2.4294,.9895,0;-3.3016,8.5205,0;-.2782,-4.323,0;-8.1416,9.0535,0;1.1943,-6.0058,0;-9.6431,6.4563,0;5.8011,-2.6591,0;-5.9231,12.7405,0;.6895,-4.0706,0;-8.6421,8.1878,0;2.4401,-.0106,0;-4.2629,8.7966,0;.0051,1,0;-3.9357,6.1806,0;4.9298,-2.1684,0;-5.6815,11.7702,0;1.1488,-2.4005,0;-6.9101,8.1868,0;.9419,-5.0382,0;-9.1426,7.322,0;2.1034,-1.6439,0;-5.9269,8.906,0;5.7798,-.6592,0;-4.0007,12.1886,0;-.5271,-2.8377,0;-7.7769,6.6873,0;-1.2221,2.5989,0;-1.9955,.7544,0;-4.7041,4.3172,0;-2.7205,4.5726,0;-1.6088,1.6767,0;-3.7123,4.4449,0;9.5132,-4.7499,0;3.7103,-6.3712,0;-6.9523,16.8748,0;-10.0573,11.7113,0;9.5005,-3.2506,0;8.2244,-5.5162,0;5.2096,-6.3585,0;2.944,-5.0824,0;-5.5102,16.4641,0;-8.0335,15.8359,0;-9.6466,13.1534,0;-9.0185,10.6301,0;-4.6489,1.538,0;8.1901,-2.5113,0;6.9129,-4.7788,0;5.949,-5.0481,0;3.6814,-3.7709,0;-5.1457,15.0044,0;-7.6711,14.3757,0;-8.1869,13.5179,0;-7.5582,10.9925,0;-3.264,.9632,0;-4.8421,3.0301,0;-2.2609,3.3624,0;4.3416,.8443,0;4.3487,.1752,0;-2.9334,10.4025,0;-3.5766,10.5872,0;3.169,1.7631,0;3.8075,1.5631,0;-2.3593,9.0279,0;-2.3824,9.6966,0;1.5885,2.1902,0;2.151,1.956,0;-2.3675,7.3907,0;-2.4439,7.9952,0;.2848,1.9581,0;.8472,2.1899,0;-2.9377,6.1956,0;-2.5648,6.6762,0;-.2508,-.4326,0;-.4825,.1311,0;-5.3848,6.3146,0;-4.903,5.9414,0;.2733,-.9557,0;-5.7499,6.9588,0;3.1959,-.7685,0;-4.7927,9.7266,0;1.9681,.7966,0;-3.6102,8.1271,0;-.1519,-4.8068,0;-.4044,-3.8392,0;-.762,-4.4492,0;-8.5745,9.3038,0;-7.7088,8.8033,0;-7.8914,9.4864,0;1.6781,-5.8796,0;.7105,-6.132,0;1.3205,-6.4896,0;-9.2102,6.206,0;-10.0759,6.7065,0;-9.8933,6.0234,0;6.0465,-2.2235,0;-5.4379,12.8613,0;1.1733,-3.9444,0;-9.075,8.438,0;4.4995,-2.423,0;-6.0413,11.423,0;1.6309,-2.5331,0;-6.9098,8.6868,0;.4581,-5.1644,0;-9.5755,7.5723,0;1.4257,-4.912,0;-8.7097,7.0718,0;
DuplicatesDB16095_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p7.sdf