CompChem-Database: details for selected entry

DB11724_p7 (9427)

FormulaC71H111N24O18S
MW1620.87
InChIKeyQXZBMSIDSOZZHK-PULVYLDYNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms225
Number_Heavy_Atoms114
Number_Rings4
Number_Bonds228
Rotat_Bonds65
Unbranched_Chain4
Chiral_Centers12
ONatoms42
HB_Donor22
HB_Acceptor19
OpenEye_HB_Donors29
OpenEye_HB_Acceptors19
Lipinski_HB_Donors23
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-7.78
logP2.813
PSA713.6
MR416.618
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-736.27077
PM7_Total_Energy_ev-20184.72192
PM7_Electronic_Energy_ev-377915.44116
PM7_Dipole_Debye19.1406
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.285
PM7_LUMO_Energy_ev-2.03
PM7_COSMO_Area_square_ang1265.16
PM7_COSMO_Volue_cubic_ang2024.43
PM7_Electron_Affinity_ev2.03
PM7_Ionization_Energy_ev9.285
PM7_Energy_Gap_ev7.255
PM7_Global_Hardness_ev3.6275
PM7_Global_Softness_ev0.27567195037904896
PM7_Chemical_Potential_ev-5.6575
PM7_Electronigativity_ev5.6575
PM7_Back_Donation_Energy_ev-0.906875
PM7_Electrophilicity_ev4.411758270158511
OPENEYE_Name[amino-[[(4~{S})-5-[[(1~{S})-1-[[2-[[(1~{S})-3-amino-1-[[(1~{S})-4-amino-1-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2~{S})-5-amino-5-oxo-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc3c[nH]cn3)C(C)C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4
Canonical_SMILESCSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=[NH2])N)CC(C)C)CC(=O)N)CCC(=O)N)C)CC(C)C
InChI1/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/p+1/fC71H111N24O18S/h78-79,81-82,84-95H,72-77H2/q+1
InChI_3D1S/C71H111N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,79-80H,11,14-28,31-32,76-77H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
AuxInfo1/1/N:35,36,37,38,39,40,34,41,1,2,51,3,4,52,49,50,32,44,45,31,53,56,57,54,55,42,43,46,5,6,48,47,7,69,70,71,61,9,11,8,10,58,67,33,65,66,59,68,62,63,64,14,15,16,12,18,17,60,19,22,20,28,13,26,27,23,29,24,25,21,30,77,78,79,80,73,81,74,95,75,83,84,72,90,76,85,86,87,93,82,92,88,94,91,89,98,99,100,96,102,101,103,106,104,112,97,110,111,107,113,108,109,105,114/E:(1,2)(3,4)(5,6)(76,77)/F:m/E:m/rA:225cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;d4s8;d6;;;;;;;;;;;;;;;;;;;;s12;s31;s13s32;;;;;;;;;s9;s11;s14;s15;s16;s17;s18;s44;s45;;s51;;;;s51;s53;s19s53;s20s54;s21;s22s34;s23s42;s24s43;s25s46;s26s49;s27s50;s28s52;s29s55;s35s36s54;s37s38s55;s39s40s60;d7s11;d30;s6s7;s5s10;s12s33;s14;s15;s16;s19;s30;s13s65;s20s48;s21s47;s17s63;s18s64;s29s58;s28s59;s22s60;s23s61;s27s62;s25s66;s26s67;s24s68;s30s56;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s41s57;s1;s2;s3;s4;s5;s6;s7;s31;s31;s32;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;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;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s73;s74;s75;s76;s77;s77;s78;s78;s79;s79;s80;s80;s81;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s73;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;7.2843,-8.7492,0;5.9728,-7.7989,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5946,-7.7985,0;-11.442,-2.7005,0;-9.694,-1.2203,0;-7.9111,3.0012,0;2.4494,2.0581,0;1.1051,-4.2647,0;8.923,-5.7898,0;-1.207,-2.0023,0;13.5333,-5.0996,0;-3.8523,-1.9511,0;7.3269,-3.6797,0;5.8589,-4.0158,0;3.6207,-3.1657,0;10.519,-7.8999,0;.1782,-1.4115,0;-7.5568,-.1411,0;1.6176,-1.8544,0;-5.2916,-1.5081,0;11.4232,-6.6956,0;-8.0527,-5.5217,0;-10.8555,-3.5104,0;-9.9034,-3.2,0;-9.902,-2.1984,0;3.9567,-4.6337,0;-2.2502,.7753,0;-3.0204,1.9614,0;12.9834,-9.4462,0;14.3957,-9.3723,0;7.66,-1.4686,0;6.4,-.8265,0;11.3464,-1.6042,0;3.0028,-1.2636,0;9.259,-7.2578,0;-8.1191,2.0231,0;2.2414,1.08,0;.7962,-3.3136,0;8.614,-4.8388,0;-2.1581,-2.3113,0;-8.327,1.045,0;2.0335,.1018,0;-6.6857,-3.2564,0;-6.4777,-2.2783,0;12.2733,-4.4575,0;-3.4363,.0052,0;12.9095,-8.034,0;-6.8936,-4.2346,0;11.9643,-3.5064,0;12.5823,-5.4085,0;-3.6443,-.973,0;7.0179,-2.7287,0;4.9078,-4.3247,0;3.3117,-2.2146,0;10.2101,-6.9489,0;.4872,-2.3625,0;-8.535,.0668,0;1.8255,-.8763,0;-6.2697,-1.3002,0;12.1663,-7.3648,0;-3.2284,.9833,0;13.6526,-8.7031,0;6.709,-1.7776,0;6.7837,-7.211,0;-8.7958,-4.8525,0;6.2841,-8.7539,0;2.6938,1.3169,0;-10.8576,-1.8886,0;-8.6542,3.6704,0;3.4005,2.3671,0;.436,-5.0078,0;14.2765,-5.7687,0;-8.2606,-6.4998,0;-8.7429,-.9113,0;-3.1091,-2.6203,0;8.305,-3.8877,0;9.9011,-5.9978,0;-.4639,-2.6715,0;11.6312,-5.7175,0;-4.6224,-.765,0;6.0668,-3.0376,0;4.5988,-3.3737,0;2.3607,-2.5236,0;.8474,-.6683,0;-7.2479,-1.0922,0;11.4972,-8.1079,0;-7.1016,-5.2127,0;-12.442,-2.702,0;-10.4371,-.5511,0;-6.96,3.3102,0;1.7063,2.7273,0;2.0833,-4.4726,0;8.2538,-6.533,0;-.999,-1.0242,0;13.7413,-4.1214,0;-4.8033,-2.2601,0;6.6577,-4.4229,0;6.602,-4.6849,0;2.9515,-3.9088,0;9.8499,-8.6431,0;-.7999,-1.2035,0;-6.8877,.602,0;.6665,-2.1634,0;-4.9826,-2.4592,0;10.4722,-7.0046,0;11.6554,-2.5553,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.5789,-9.1532,0;5.4973,-7.6444,0;-10.6521,-3.9672,0;-11.2887,-3.7601,0;-9.4061,-3.148,0;-9.7993,-3.689,0;-9.4048,-2.251,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.4812,-4.7882,0;-2.3542,.2863,0;-2.1463,1.2644,0;-1.7612,.6714,0;-2.5313,1.8575,0;-3.5095,2.0654,0;-2.9164,2.4505,0;12.6118,-9.1117,0;13.355,-9.7808,0;12.6488,-9.8178,0;14.0611,-9.7439,0;14.7303,-9.0007,0;14.7672,-9.7069,0;7.8145,-1.9442,0;7.5055,-.9931,0;8.1356,-1.3141,0;6.8755,-.672,0;5.9244,-.981,0;6.2455,-.351,0;11.8219,-1.4498,0;10.8709,-1.7587,0;11.1919,-1.1287,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.1045,-6.7823,0;9.4135,-7.7334,0;-8.6081,2.1271,0;-7.63,1.9191,0;2.7305,.976,0;1.7524,1.1839,0;1.2717,-3.1591,0;.3206,-3.4681,0;9.0895,-4.6843,0;8.1385,-4.9933,0;-2.0036,-2.7868,0;-2.3126,-1.8358,0;-8.8161,1.1489,0;-7.838,.941,0;2.5225,-.0022,0;1.5444,.2058,0;-6.1966,-3.3604,0;-7.1747,-3.1525,0;-6.9668,-2.1743,0;-5.9886,-2.3823,0;12.7488,-4.303,0;11.7978,-4.6119,0;-2.9473,-.0988,0;-3.9254,.1091,0;12.5749,-8.4055,0;13.244,-7.6624,0;-6.4046,-4.3386,0;-7.3827,-4.1306,0;11.4888,-3.6609,0;12.4399,-3.3519,0;12.7368,-5.8841,0;-3.1552,-1.077,0;7.4935,-2.5742,0;5.0623,-4.8003,0;3.7873,-2.0602,0;10.6856,-6.7944,0;.9627,-2.208,0;-9.0241,.1708,0;2.3146,-.9803,0;-6.1658,-.8111,0;12.5009,-6.9932,0;-3.7174,1.0873,0;13.9872,-8.3316,0;6.2334,-1.9321,0;-8.6918,-4.3634,0;5.9913,-9.1592,0;2.8483,1.7924,0;-11.0133,-1.4134,0;-9.1298,3.5159,0;-8.5502,4.1595,0;3.772,2.0325,0;3.5044,2.8561,0;.5904,-5.4833,0;-.0531,-4.9038,0;14.1725,-6.2578,0;14.752,-5.614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DuplicatesDB11724_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11724_p7.sdf