CompChem-Database: details for selected entry

DB11882_p0 (9606)

FormulaC62H98N16O22
MW1419.55
InChIKeyHEEWEZGQMLZMFE-FDEIVUHDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms198
Number_Heavy_Atoms100
Number_Rings4
Number_Bonds201
Rotat_Bonds57
Unbranched_Chain5
Chiral_Centers12
ONatoms38
HB_Donor16
HB_Acceptor22
OpenEye_HB_Donors18
OpenEye_HB_Acceptors20
Lipinski_HB_Donors16
Lipinski_HB_Acceptors38
Lipinski_Violations3
XLogP30
XLogP-7.66
logP-1.1492
PSA573.48
MR362.255
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1036.76508
PM7_Total_Energy_ev-18422.09298
PM7_Electronic_Energy_ev-308339.92215
PM7_Dipole_Debye11.69835
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.969
PM7_LUMO_Energy_ev0.106
PM7_COSMO_Area_square_ang1152.19
PM7_COSMO_Volue_cubic_ang1725.69
PM7_Electron_Affinity_ev-0.106
PM7_Ionization_Energy_ev8.969
PM7_Energy_Gap_ev9.075
PM7_Global_Hardness_ev4.5375
PM7_Global_Softness_ev0.22038567493112948
PM7_Chemical_Potential_ev-4.4315
PM7_Electronigativity_ev4.4315
PM7_Back_Donation_Energy_ev-1.134375
PM7_Electrophilicity_ev2.163988126721763
OPENEYE_Name(4~{S})-4-[(2-aminoacetyl)amino]-5-[(2~{S})-2-[(2~{S})-2-[(2~{S})-2-[[2-[[(1~{S})-5-amino-1-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid
SMILESC(=O)(C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CN)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C)C)CC(=O)O)CC(=O)O)C)CCCCN
Canonical_SMILESNCCCC[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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)C)CC(=O)O)CC(=O)O)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)CCC(=O)O
InChI1/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/f/h65-74,82,84,86,99H
InChI_3D1S/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1
AuxInfo1/1/N:37,38,39,40,35,36,48,49,21,22,20,19,50,25,26,24,23,47,44,52,30,28,29,27,51,45,46,41,43,42,61,62,55,56,54,53,59,57,58,33,34,31,32,7,8,9,15,16,17,60,10,11,12,13,14,3,4,6,5,2,1,18,68,67,71,69,75,70,72,73,74,76,77,78,66,64,65,63,85,86,87,93,97,94,98,95,99,88,89,90,91,92,81,82,84,83,80,79,96,100/E:(1,2)(3,4)(82,83)(84,85)(86,87)(99,100)/F:37,38,39,40,35,36,48,49,21,22,20,19,50,25,26,24,23,47,44,52,30,28,29,27,51,45,46,41,43,42,61,62,55,56,54,53,59,57,58,33,34,31,32,7,8,9,15,16,17,60,10,11,12,13,14,3,4,6,5,2,1,18,68,67,71,69,75,70,72,73,74,76,77,78,66,64,65,63,85,86,87,97,93,98,94,99,95,88,89,90,91,92,81,82,84,83,80,79,100,96/E:(1,2)(3,4)/rA:198cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;s19;s20;s21;s22;s19;s21;s20;s22;s1s24;s2s23;s3s25;s4s26;;;;;;;s7;s8;s9;s15;s16;s17;s44;;s48;s48;;s49;s5s47;s6s50;s10s35;s11s36;s12s45;s13s46;s14s51;s18;s37s38s51;s39s40s60;s1s27s32;s2s28s33;s5s29s31;s6s30s34;s41;s52;s3s42;s4s56;s10s43;s7s53;s8s54;s9s59;s12s55;s11s58;s13s57;s14s60;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;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;s54;s55;s56;s57;s58;s59;s60;s61;s62;s67;s67;s68;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s97;s98;s99;s100;/rC:.4993,2.5426,0;2.1899,2.4664,0;3.6658,1.151,0;4.8446,-6.4169,0;-2.7831,3.1392,0;5.7706,-3.2118,0;-4.7116,4.9505,0;5.4009,-.8463,0;8.3854,-14.5066,0;5.9843,-13.3955,0;4.0776,-7.7129,0;4.8448,-12.4109,0;4.2057,-10.1036,0;9.8646,-14.7896,0;-4.9209,.809,0;2.8651,-13.4507,0;6.1854,-9.0639,0;11.9991,-15.8739,0;;-1.0192,5.0372,0;5.4823,2.9661,0;7.4802,-5.1589,0;1.0015,0,0;-.4307,4.2269,0;5.4827,1.9646,0;6.6144,-5.6623,0;-.3065,.9518,0;4.5303,3.2721,0;-1.9694,4.7259,0;7.2668,-4.182,0;-1.0176,3.4153,0;1.3133,.9518,0;4.5311,1.6523,0;5.8665,-4.9962,0;7.1521,-11.7719,0;2.4539,-6.5451,0;9.1688,-11.7048,0;10.2636,-10.8095,0;12.0885,-13.6397,0;13.4111,-14.1401,0;-5.6244,5.3588,0;4.5341,-.3477,0;7.3904,-14.4069,0;-4.5126,1.7218,0;3.449,-12.6389,0;5.3735,-8.48,0;-4.1043,2.6347,0;7.2666,-.6114,0;7.7653,.2553,0;6.7679,-1.4782,0;10.0641,-12.7996,0;8.264,1.1221,0;-3.696,3.5475,0;6.2693,-2.345,0;6.5682,-12.5837,0;3.2657,-7.129,0;4.0329,-11.827,0;4.7896,-9.2918,0;9.9643,-13.7946,0;11.588,-14.9624,0;10.1638,-11.8045,0;12.4996,-14.5512,0;.5008,1.5426,0;3.9399,2.4645,0;-1.9731,3.7255,0;6.2719,-4.0771,0;-6.5373,5.7672,0;8.7626,1.9889,0;3.6674,.151,0;3.8496,-6.3172,0;6.3954,-14.3071,0;-4.6088,3.9558,0;5.4025,-1.8463,0;8.9693,-13.6948,0;5.7564,-11.9998,0;3.9778,-8.7079,0;4.6168,-11.0152,0;10.6764,-15.3735,0;1.3645,3.0439,0;1.6908,3.333,0;2.799,1.6497,0;5.2558,-7.3285,0;-2.6803,2.1445,0;4.7706,-3.2133,0;-3.9016,5.5369,0;6.2662,-.345,0;8.7965,-15.4182,0;4.9893,-13.2958,0;4.9891,-7.3018,0;4.745,-13.4059,0;3.2107,-10.0039,0;8.953,-15.2007,0;-5.9156,.7062,0;1.8701,-13.3509,0;7.0969,-8.6527,0;12.9941,-15.9737,0;-4.3346,-.0011,0;3.2763,-14.3623,0;6.0856,-10.0589,0;11.4152,-16.6858,0;.0518,-.4973,0;-.4893,-.1031,0;-.5863,5.2875,0;-1.2233,5.4937,0;5.9796,2.9145,0;5.5852,3.4554,0;7.6854,-5.6149,0;7.955,-5.0021,0;1.4904,-.1047,0;.9488,-.4972,0;-.0586,3.8928,0;-.0593,4.5616,0;5.5877,1.4757,0;5.9799,2.0175,0;6.2444,-5.9986,0;6.9099,-6.0657,0;-.7634,.7487,0;-.5571,1.3845,0;4.7332,3.7291,0;4.0976,3.5225,0;-2.0736,5.215,0;-2.4668,4.6745,0;7.7638,-4.1279,0;7.266,-3.682,0;-1.2206,2.9583,0;1.7697,.7476,0;4.7355,1.196,0;5.4324,-4.748,0;6.7462,-11.4799,0;7.558,-12.0638,0;7.444,-11.366,0;2.7459,-6.1392,0;2.162,-6.951,0;2.048,-6.2531,0;9.2187,-11.2073,0;9.119,-12.2023,0;8.6713,-11.6549,0;9.7661,-10.7597,0;10.7611,-10.8594,0;10.3135,-10.312,0;11.6327,-13.8452,0;12.5442,-13.4341,0;11.8829,-13.1839,0;13.6167,-14.5959,0;13.2056,-13.6843,0;13.8669,-13.9346,0;-5.4203,5.8153,0;-5.8286,4.9024,0;4.2848,-.7811,0;4.7835,.0857,0;7.3405,-14.9044,0;7.4403,-13.9094,0;-4.969,1.926,0;-4.0562,1.5177,0;3.0431,-12.3469,0;3.855,-12.9308,0;4.9676,-8.188,0;5.6655,-8.074,0;-4.5607,2.8388,0;-3.6479,2.4305,0;6.8332,-.3621,0;7.7,-.8608,0;8.1987,.006,0;7.3319,.5047,0;7.2013,-1.7276,0;6.3345,-1.2289,0;9.5666,-12.7497,0;10.5616,-12.8494,0;8.6973,.8728,0;7.8306,1.3715,0;-3.4918,4.0039,0;6.7026,-2.5944,0;6.9741,-12.8757,0;2.9738,-7.5349,0;3.627,-11.5351,0;5.1955,-9.5837,0;10.4618,-13.8444,0;11.3824,-14.5066,0;10.6614,-11.8544,0;12.7051,-15.007,0;-6.5887,6.2645,0;-6.9423,5.474,0;9.2626,1.9897,0;8.512,2.4215,0;3.2347,-.0997,0;3.6441,-5.8614,0;6.1034,-14.713,0;-5.0138,3.6626,0;4.9698,-2.097,0;8.7638,-13.239,0;5.8062,-11.5023,0;3.522,-8.9134,0;5.1143,-11.0651,0;10.6265,-15.871,0;-4.5387,-.4575,0;3.7738,-14.4121,0;6.4915,-10.3508,0;11.6208,-17.1416,0;
DuplicatesDB11882_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11882_p0.sdf