CompChem-Database: details for selected entry

ChEBI6102_s0_p7 (2686)

FormulaC56H88N17O12
MW1191.42
InChIKeyFYSKZKQBTVLYEQ-KNXVCWHKNA-Q
Entry_Date2023-11-01
Net_Charge3
Number_Atoms174
Number_Heavy_Atoms85
Number_Rings5
Number_Bonds178
Rotat_Bonds46
Unbranched_Chain5
Chiral_Centers9
ONatoms29
HB_Donor14
HB_Acceptor12
OpenEye_HB_Donors23
OpenEye_HB_Acceptors12
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-4.21
logP-0.4195
PSA476.48
MR326.286
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-24.91624
PM7_Total_Energy_ev-14757.54431
PM7_Electronic_Energy_ev-251270.0505
PM7_Dipole_Debye21.22173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.02
PM7_LUMO_Energy_ev-6.81
PM7_COSMO_Area_square_ang941.56
PM7_COSMO_Volue_cubic_ang1477.16
PM7_Electron_Affinity_ev6.81
PM7_Ionization_Energy_ev14.02
PM7_Energy_Gap_ev7.21
PM7_Global_Hardness_ev3.605
PM7_Global_Softness_ev0.27739251040221913
PM7_Chemical_Potential_ev-10.415
PM7_Electronigativity_ev10.415
PM7_Back_Donation_Energy_ev-0.90125
PM7_Electrophilicity_ev15.044691400832178
OPENEYE_Name(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{R})-1-[(2~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)Cc3ccccc3)CO)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILESOC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCNC(=[NH2])N
InChI1/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/p+3/fC56H88N17O12/h57-58,63-70H,59-62H2/q+3
InChI_3D1S/C56H87N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,63-64,74H,7-13,18-33,57-62H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)/p+2/t36-,37-,38-,39-,40-,41-,42+,43-,44+/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,40,41,42,43,26,27,25,7,8,9,10,45,44,46,29,30,28,47,48,49,33,31,32,37,38,39,50,11,12,54,51,56,53,55,52,35,36,34,18,20,19,21,14,15,16,17,13,22,23,24,64,65,57,62,58,63,72,73,66,70,68,71,67,69,61,59,60,85,79,81,80,82,75,76,77,78,74,83,84/E:(3,4)(5,6)(14,15)(16,17)(59,60)(61,62)(84,85)/F:m/E:m/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNN+N+NNNNNNNNOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;;s25;s26;s27;s26;s25;s27;s13s28;s14s29;s15s30;s11;s12;s18;;s40;;;s42;s40;s43;s41;s42;s43;;s16s44;s17s50;s19s37;s20s45;s21s38;s22s46;d23;d24;s13s31s35;s16s32s34;s17s33s36;s23;s24;s47;s54;s14s39;s15s55;s20s51;s19s52;s18s53;s21s56;s23s48;s24s49;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;s22;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s62;s62;s63;s63;s64;s64;s65;s65;s66;s67;s68;s69;s70;s71;s72;s73;s85;s57;s58;s64;s65;/rC:9.7454,-4.3449,0;-1.9874,-6.5224,0;9.7468,-3.3449,0;8.8816,-4.8488,0;-2.09,-7.5172,0;-1.077,-6.1086,0;8.8755,-2.8436,0;8.0103,-4.3475,0;-1.274,-8.1041,0;-.2609,-6.6956,0;8.0028,-3.3424,0;-.3553,-7.6963,0;2.1899,2.4664,0;3.6658,1.151,0;2.8473,-8.152,0;.4993,2.5426,0;3.7732,-4.9469,0;5.4009,-.8463,0;5.7706,-3.2118,0;-2.0996,3.0386,0;2.0802,-9.448,0;1.48,-11.7657,0;1.1259,7.3737,0;-3.3893,-11.9147,0;;5.4823,2.9661,0;5.4829,-6.894,0;1.0015,0,0;5.4827,1.9646,0;4.6171,-7.3974,0;4.5303,3.2721,0;-.3065,.9518,0;5.2694,-5.9171,0;1.3133,.9518,0;4.5311,1.6523,0;3.8691,-6.7313,0;7.136,-2.8437,0;.4566,-8.2802,0;4.5341,-.3477,0;-4.6999,4.5347,0;-5.5667,5.0333,0;.6298,4.7749,0;-.7543,-11.6763,0;.1312,3.9081,0;-3.8331,4.036,0;.1573,-11.2652,0;-6.4335,5.532,0;1.1285,5.6416,0;-1.6659,-12.0875,0;3.4051,-3.5815,0;-.3675,3.0413,0;4.2719,-4.0801,0;6.2693,-2.345,0;-2.9664,3.5373,0;1.2684,-8.8641,0;1.0689,-10.8541,0;1.6245,8.2405,0;-3.2895,-10.9197,0;3.9399,2.4645,0;.5008,1.5426,0;4.2745,-5.8122,0;.1259,7.3722,0;-4.3009,-12.3258,0;-7.3003,6.0307,0;-3.465,2.6705,0;3.6674,.151,0;1.8523,-8.0523,0;-1.2343,3.54,0;4.7706,-3.2133,0;5.4025,-1.8463,0;1.9804,-10.443,0;1.6272,6.5084,0;-2.5775,-12.4986,0;1.6908,3.333,0;2.799,1.6497,0;3.2584,-9.0636,0;1.3645,3.0439,0;2.7732,-4.9484,0;6.2662,-.345,0;6.2719,-4.0771,0;-2.098,2.0386,0;2.9918,-9.0369,0;.8961,-12.5775,0;2.475,-11.8655,0;2.5383,-3.0828,0;10.1788,-4.5943,0;-2.3933,-6.2305,0;10.1798,-3.0948,0;8.8831,-5.3488,0;-2.5461,-7.7221,0;-1.0278,-5.6111,0;8.8762,-2.3436,0;7.5784,-4.5994,0;-1.3253,-8.6015,0;.1943,-6.4887,0;.0518,-.4973,0;-.4893,-.1031,0;5.9796,2.9145,0;5.5852,3.4554,0;5.688,-7.35,0;5.9576,-6.7372,0;1.4904,-.1047,0;.9488,-.4972,0;5.5877,1.4757,0;5.9799,2.0175,0;4.2471,-7.7337,0;4.9125,-7.8008,0;4.7332,3.7291,0;4.0976,3.5225,0;-.7634,.7487,0;-.5571,1.3845,0;5.7665,-5.8631,0;5.2686,-5.4171,0;1.7697,.7476,0;4.7355,1.196,0;3.4351,-6.4831,0;7.3854,-2.4103,0;6.8867,-3.2771,0;.1646,-8.6861,0;.7485,-7.8743,0;4.7835,.0857,0;4.2848,-.7811,0;-4.4506,4.968,0;-4.9493,4.1013,0;-5.8161,4.5999,0;-5.3174,5.4667,0;.1964,5.0242,0;1.0632,4.5255,0;-.5487,-12.1321,0;-.9599,-11.2205,0;-.3022,4.1574,0;.5646,3.6587,0;-3.5838,4.4694,0;-4.0825,3.6026,0;-.0483,-10.8094,0;.3628,-11.721,0;-6.6828,5.0986,0;-6.1842,5.9654,0;.6951,5.891,0;1.5619,5.3923,0;-1.4603,-12.5432,0;-1.8714,-11.6317,0;3.6544,-3.1481,0;3.1558,-4.0148,0;-.6169,2.6079,0;4.7053,-4.3295,0;6.5186,-1.9116,0;-2.717,3.9707,0;.9764,-9.27,0;.8633,-10.3983,0;1.3739,8.6731,0;-2.8338,-10.7141,0;-.1248,7.8048,0;-.1235,6.9388,0;-4.7068,-12.0338,0;-4.3508,-12.8233,0;-7.5496,5.5973,0;-7.051,6.4641,0;-3.8984,2.9199,0;-3.0316,2.4212,0;3.2347,-.0997,0;1.6467,-7.5965,0;-1.2351,4.0399,0;4.5199,-2.7807,0;4.9698,-2.097,0;2.3864,-10.7349,0;2.1272,6.5092,0;-2.6274,-12.9961,0;2.5376,-2.5828,0;2.1245,8.2412,0;-3.6955,-10.6277,0;-7.7337,6.28,0;-3.7144,2.2371,0;
DuplicatesChEBI6102_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p7.sdf