CompChem-Database: details for selected entry

DB12581_p7 (10354)

FormulaC72H97ClN17O14
MW1460.12
InChIKeyKATZUZNTRINHDT-OIMZYRACNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms201
Number_Heavy_Atoms104
Number_Rings6
Number_Bonds206
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers10
ONatoms31
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors20
OpenEye_HB_Acceptors14
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-0.22
logP6.632
PSA489.05
MR390.947
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.39848
PM7_Total_Energy_ev-17719.48115
PM7_Electronic_Energy_ev-315104.34523
PM7_Dipole_Debye23.07264
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.428
PM7_LUMO_Energy_ev-2.736
PM7_COSMO_Area_square_ang1194.74
PM7_COSMO_Volue_cubic_ang1800.88
PM7_Electron_Affinity_ev2.736
PM7_Ionization_Energy_ev10.428
PM7_Energy_Gap_ev7.692
PM7_Global_Hardness_ev3.846
PM7_Global_Softness_ev0.26001040041601664
PM7_Chemical_Potential_ev-6.582
PM7_Electronigativity_ev6.582
PM7_Back_Donation_Energy_ev-0.9615
PM7_Electrophilicity_ev5.632179407176287
OPENEYE_Name[[[(4~{S})-4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-ureido-hexanoyl]amino]hexanoyl]amino]-5-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentyl]amino]-amino-methylene]ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCNC(=[NH2+])N)CCCC)CCCCNC(=O)N)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCNC(=[NH2])N)NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)C)Cc1ccc(cc1)O)CCCCNC(=O)N
InChI1/C72H96ClN17O14/c1-5-6-17-52(63(96)85-54(19-12-33-79-71(75)76)70(103)90-34-13-20-59(90)67(100)81-42(2)61(74)94)83-62(95)53(18-9-10-32-80-72(77)104)84-68(101)60(39-45-24-29-51(93)30-25-45)89(4)69(102)58(41-91)88-66(99)57(38-47-14-11-31-78-40-47)87-65(98)56(36-44-22-27-50(73)28-23-44)86-64(97)55(82-43(3)92)37-46-21-26-48-15-7-8-16-49(48)35-46/h7-8,11,14-16,21-31,35,40,42,52-60,91,93H,5-6,9-10,12-13,17-20,32-34,36-39,41H2,1-4H3,(H2,74,94)(H,81,100)(H,82,92)(H,83,95)(H,84,101)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H4,75,76,79)(H3,77,80,104)/p+1/fC72H97ClN17O14/h79-88H,74-77H2/q+1
InChI_3D1S/C72H97ClN17O14/c1-5-6-17-52(63(96)85-54(19-12-33-79-71(75)76)70(103)90-34-13-20-59(90)67(100)81-42(2)61(74)94)83-62(95)53(18-9-10-32-80-72(77)104)84-68(101)60(39-45-24-29-51(93)30-25-45)89(4)69(102)58(41-91)88-66(99)57(38-47-14-11-31-78-40-47)87-65(98)56(36-44-22-27-50(73)28-23-44)86-64(97)55(82-43(3)92)37-46-21-26-48-15-7-8-16-49(48)35-46/h7-8,11,14-16,21-31,35,40,42,52-60,79,91,93H,5-6,9-10,12-13,17-20,32-34,36-39,41,75-76H2,1-4H3,(H2,74,94)(H,81,100)(H,82,92)(H,83,95)(H,84,101)(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H3,77,80,104)/t42-,52+,53-,54+,55-,56-,57-,58+,59+,60+/m1/s1
AuxInfo1/1/N:46,47,45,48,53,54,1,2,55,56,3,57,41,7,4,5,59,60,58,42,8,11,12,9,10,6,15,16,13,14,18,62,61,43,17,50,51,52,49,19,63,65,30,23,22,24,25,20,21,27,26,66,71,64,69,67,70,72,44,68,31,37,32,35,33,36,28,34,38,29,39,40,104,76,74,77,78,73,87,88,79,81,82,85,80,83,84,86,89,75,103,92,102,93,99,94,97,95,98,90,96,100,91,101/E:(22,23)(24,25)(27,28)(29,30)(75,76)/F:m/E:m/rA:201cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;;s41;s41;s28s42;s30;;;;s22;s23;s24;s25;s46;s53;;s55;;s57;s54;s55;s57;s56;;s29s58;s31s47;s32s59;s33s50;s34s49;s35s51;s36s52;s37s60;s38s63;d18s19;d39;s29s43s44;s31;s39;s40;s28s65;s32s64;s30s69;s37s66;s35s67;s33s70;s34s71;s36s72;s39s61;s40s62;s38s48s68;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d40;s26;s63;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s74;s76;s76;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s102;s103;s74;/rC:-6.3549,-.2081,0;-6.3561,-1.2138,0;-.8675,.4975,0;-5.4864,.2886,0;-5.4888,-1.7227,0;-3.7505,.2877,0;;-2.8801,-.2144,0;4.5461,-5.3865,0;6.0474,-6.2562,0;-.2841,-5.4776,0;1.2172,-6.3473,0;4.0423,-6.2563,0;5.5436,-7.126,0;-.788,-6.3474,0;.7133,-7.2171,0;-3.7555,-1.7236,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6178,-.2102,0;-4.6203,-1.2159,0;5.5461,-5.3909,0;.7159,-5.4819,0;-2.8826,-1.2201,0;.8675,.4975,0;4.5384,-7.1305,0;-.2918,-7.2215,0;11.4822,-8.0882,0;11.8841,-6.1525,0;-2.0043,-3.4624,0;10.619,-10.5892,0;11.5216,-3.7859,0;2.5956,-2.2371,0;7.7899,-3.5125,0;.3623,-3.0998,0;3.4634,-1.0063,0;9.155,-4.1485,0;6.0607,-1.51,0;15.3904,-1.8274,0;6.6462,-10.207,0;13.962,-8.7547,0;13.0948,-9.2555,0;13.7515,-7.7772,0;12.3488,-8.5872,0;-2.5055,-4.3277,0;11.2947,-.1875,0;9.6179,-9.5903,0;5.1925,-3.0088,0;6.4233,-3.8766,0;1.5931,-3.9677,0;-1.3683,-2.0973,0;1.7328,-.0038,0;10.7935,-1.0528,0;10.2922,-1.9181,0;7.6512,-6.7444,0;7.15,-7.6097,0;13.3879,-3.5566,0;12.8867,-4.4219,0;9.791,-2.7834,0;8.1525,-5.8791,0;13.8892,-2.6913,0;6.6487,-8.475,0;5.6967,-.1435,0;12.3854,-5.2872,0;10.6179,-9.5892,0;10.6563,-3.2846,0;2.0943,-3.1024,0;6.9246,-3.0113,0;-.503,-2.5986,0;2.5981,-.505,0;8.6537,-5.0138,0;5.1954,-1.0088,0;0,2.0104,0;15.8892,-2.6942,0;12.7569,-7.6693,0;11.4856,-11.0882,0;15.8917,-.9621,0;7.6462,-10.2085,0;10.6167,-8.5892,0;11.5201,-4.7859,0;-1.0043,-3.4639,0;10.155,-4.1499,0;1.229,-2.6011,0;2.0968,-1.3703,0;7.7884,-4.5125,0;4.3301,-.5075,0;14.3904,-1.826,0;6.1475,-9.3403,0;6.0593,-2.51,0;11.481,-7.0882,0;10.8841,-6.151,0;-2.503,-2.5957,0;9.7536,-11.0902,0;12.3883,-3.2872,0;3.5956,-2.2385,0;8.6566,-3.0138,0;.3608,-4.0998,0;3.4619,-2.0063,0;8.6563,-3.2817,0;6.9275,-1.0113,0;6.145,-11.0723,0;4.0372,-7.9958,0;6.198,.7218,0;-.7931,-8.0868,0;-6.7873,.043,0;-6.7901,-1.4621,0;-1.3001,.2469,0;-5.486,.7886,0;-5.4894,-2.2227,0;-3.75,.7877,0;0,-.5,0;-2.4468,.0351,0;4.2974,-4.9528,0;6.5474,-6.2562,0;-.5329,-5.0438,0;1.7172,-6.3473,0;3.5423,-6.2541,0;5.7942,-7.5586,0;-1.288,-6.3452,0;.9639,-7.6497,0;-3.7574,-2.2236,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.1658,-9.2113,0;14.4373,-8.5993,0;12.7237,-9.5907,0;13.389,-9.6598,0;14.2487,-7.7246,0;13.7522,-7.2772,0;12.0556,-8.9922,0;-2.9382,-4.0771,0;-2.0729,-4.5784,0;-2.7562,-4.7604,0;10.8621,.0631,0;11.7274,-.4381,0;11.5453,.2452,0;9.6173,-9.0903,0;9.6184,-10.0903,0;9.1179,-9.5909,0;4.9432,-2.5754,0;5.4419,-3.4422,0;4.7592,-3.2581,0;6.856,-4.1272,0;5.9907,-3.626,0;2.0257,-4.2183,0;1.1604,-3.717,0;-1.6189,-2.53,0;-1.1177,-1.6647,0;1.4822,-.4364,0;1.9834,.4289,0;11.2261,-1.3034,0;10.3608,-.8022,0;10.7249,-2.1687,0;9.8596,-1.6675,0;8.0839,-6.995,0;7.2186,-6.4938,0;7.5826,-7.8603,0;6.7173,-7.3591,0;13.8206,-3.8072,0;12.9553,-3.3059,0;13.3193,-4.6725,0;12.454,-4.1712,0;9.3583,-2.5328,0;9.5403,-3.216,0;8.5851,-6.1297,0;7.7198,-5.6285,0;14.3218,-2.9419,0;13.4565,-2.4406,0;7.0814,-8.7256,0;6.2161,-8.2244,0;6.1294,-.3941,0;5.2641,.1071,0;12.8181,-5.5378,0;11.1179,-9.5886,0;10.9069,-2.852,0;2.527,-3.353,0;7.1752,-2.5786,0;-.2524,-2.1659,0;2.8487,-.0724,0;9.0864,-5.2644,0;4.9448,-1.4414,0;15.6385,-3.1268,0;11.4862,-11.5882,0;11.9183,-10.8377,0;16.3917,-.9628,0;15.6423,-.5287,0;7.8968,-9.7758,0;7.8956,-10.6419,0;10.1834,-8.3397,0;11.0867,-5.0353,0;-.7549,-3.8973,0;10.4044,-4.5833,0;1.2298,-2.1011,0;1.5968,-1.3696,0;7.3551,-4.7619,0;4.3309,-.0075,0;14.1411,-1.3926,0;5.6475,-9.3396,0;3.5372,-7.995,0;6.698,.7211,0;16.3892,-2.6949,0;
DuplicatesDB12581_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12581_p7.sdf