CompChem-Database: details for selected entry

DB16095_p0 (12822)

FormulaC60H72N10O10S2
MW1157.41
InChIKeyAKLBERUGKZNEJY-FQWWPSEDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds162
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers8
ONatoms20
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors6
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP4.79
logP7.4502
PSA272.6
MR321.972
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-285.21011
PM7_Total_Energy_ev-13509.97395
PM7_Electronic_Energy_ev-219330.59094
PM7_Dipole_Debye12.29923
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.183
PM7_LUMO_Energy_ev-0.998
PM7_COSMO_Area_square_ang886.1
PM7_COSMO_Volue_cubic_ang1407.79
PM7_Electron_Affinity_ev0.998
PM7_Ionization_Energy_ev9.183
PM7_Energy_Gap_ev8.185
PM7_Global_Hardness_ev4.0925
PM7_Global_Softness_ev0.24434941967012827
PM7_Chemical_Potential_ev-5.0905
PM7_Electronigativity_ev5.0905
PM7_Back_Donation_Energy_ev-1.023125
PM7_Electrophilicity_ev3.1659364996945634
OPENEYE_Name(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-(methylamino)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-~{N}-benzhydryl-5-[[(2~{S})-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
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)NC)C(=O)NC(c8ccccc8)c9ccccc9)NC(=O)C(C)NC
Canonical_SMILESCN[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](NC)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)/f/h63-66H
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)/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:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.9275,-2.9954,0;8.4966,2.1264,0;-15.0666,-6.1619,0;-14.9564,-.8451,0;9.0683,-3.5071,0;9.9198,-1.9954,0;9.0083,1.2672,0;7.4966,2.1187,0;-14.107,-6.4435,0;-15.3082,-5.1915,0;-15.238,-1.8046,0;-13.986,-.6035,0;-3.5793,3.4459,0;8.1925,-3.0138,0;9.044,-1.5021,0;8.515,.3914,0;7.0033,1.2429,0;-13.3817,-5.7476,0;-14.5828,-4.4956,0;-14.5421,-2.53,0;-13.2901,-1.3288,0;-2.6587,3.0552,0;-4.3803,2.8385,0;-3.332,1.456,0;8.1759,-2.0088,0;7.5099,.3748,0;-13.6159,-4.7701,0;-13.5646,-2.2958,0;-2.531,2.0633,0;-4.2607,1.8405,0;1.7273,-.7173,0;-7.6922,-1.9131,0;4.9192,-1.1684,0;-10.6711,-3.145,0;.4371,-3.1029,0;-5.8484,-3.9022,0;3.9736,.5058,0;-10.1724,-1.288,0;3.3772,1.3085,0;-9.7947,-.3621,0;1.7173,1.7071,0;-8.2864,.4374,0;.7172,1.7071,0;-7.3178,.6865,0;;-6.198,-.7882,0;.7071,-.7072,0;-6.7067,-1.6492,0;3.3944,-.3096,0;-9.4083,-1.9335,0;2.4294,.9895,0;-8.7973,-.435,0;-.2782,-4.323,0;-4.8519,-4.9056,0;2.3595,-4.5299,0;-6.7231,-6.3992,0;6.6511,-1.15,0;-12.3531,-3.5586,0;.6895,-4.0706,0;-5.8519,-4.9022,0;2.4401,-.0106,0;-8.5586,-1.4062,0;.0051,1,0;-6.452,.179,0;5.7798,-.6592,0;-11.6315,-2.8663,0;1.1488,-2.4005,0;-6.7127,-3.3992,0;1.6571,-3.8181,0;-5.8553,-5.9022,0;2.1034,-1.6439,0;-7.8257,-2.9042,0;4.9298,-2.1684,0;-10.4324,-4.1161,0;-.5271,-2.8377,0;-4.9807,-3.4052,0;-1.9955,.7544,0;-1.2221,2.5989,0;-5.6617,2.0332,0;-4.4534,.4395,0;-1.6088,1.6767,0;-5.0575,1.2363,0;10.3632,-3.2408,0;8.7419,2.5621,0;-15.4274,-6.5081,0;-15.3026,-.4843,0;9.0744,-4.0071,0;10.3505,-1.7415,0;9.5082,1.2733,0;7.2426,2.5494,0;-13.9883,-6.9292,0;-15.7885,-5.0528,0;-15.7237,-1.9233,0;-13.8473,-.1231,0;-3.6409,3.942,0;7.7629,-3.2697,0;9.0401,-1.0021,0;8.7708,-.0382,0;6.5033,1.239,0;-12.9019,-5.8884,0;-14.7036,-4.0104,0;-14.6829,-3.0098,0;-12.8049,-1.208,0;-2.2603,3.3573,0;-4.8405,3.0339,0;-3.2681,.9601,0;4.3416,.8443,0;4.3487,.1752,0;-10.6131,-1.0519,0;-10.4533,-1.7016,0;3.169,1.7631,0;3.8075,1.5631,0;-9.7063,.13,0;-10.2749,-.2227,0;1.5885,2.1902,0;2.151,1.956,0;-8.282,.9374,0;-8.7684,.5704,0;.2848,1.9581,0;.8472,2.1899,0;-6.9615,1.0373,0;-7.5639,1.1217,0;-.2508,-.4326,0;-.4825,.1311,0;-5.8474,-1.1447,0;-5.7633,-.5411,0;.2733,-.9557,0;-6.2246,-1.7819,0;3.1959,-.7685,0;-9.1017,-2.3285,0;1.9681,.7966,0;-8.3025,-.5069,0;-.4044,-3.8392,0;-.1519,-4.8068,0;-.762,-4.4492,0;-4.8501,-4.4056,0;-4.8536,-5.4056,0;-4.3519,-4.9074,0;2.7154,-4.1787,0;2.0036,-4.8811,0;2.7107,-4.8858,0;-6.9716,-5.9653,0;-6.4746,-6.8331,0;-7.1569,-6.6477,0;6.4057,-1.5856,0;-12.0069,-3.9194,0;.8157,-4.5544,0;-6.3519,-4.9005,0;5.7745,-.1593,0;-11.7509,-2.3807,0;1.6309,-2.5331,0;-7.1466,-3.6477,0;1.7897,-3.336,0;-5.4232,-6.1537,0;
DuplicatesDB16095_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16095_p0.sdf