CompChem-Database: details for selected entry

ChEBI6102_s0_p0 (2685)

FormulaC56H85N17O12
MW1188.39
InChIKeyFYSKZKQBTVLYEQ-YKKJDMRHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms85
Number_Rings5
Number_Bonds174
Rotat_Bonds46
Unbranched_Chain5
Chiral_Centers9
ONatoms29
HB_Donor14
HB_Acceptor12
OpenEye_HB_Donors20
OpenEye_HB_Acceptors15
Lipinski_HB_Donors16
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-4.92
logP1.9863
PSA468.9
MR321.845
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-486.72556
PM7_Total_Energy_ev-14737.46864
PM7_Electronic_Energy_ev-255133.9572
PM7_Dipole_Debye4.95885
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.635
PM7_LUMO_Energy_ev-0.114
PM7_COSMO_Area_square_ang883.69
PM7_COSMO_Volue_cubic_ang1484.98
PM7_Electron_Affinity_ev0.114
PM7_Ionization_Energy_ev8.635
PM7_Energy_Gap_ev8.521
PM7_Global_Hardness_ev4.2605
PM7_Global_Softness_ev0.23471423541837813
PM7_Chemical_Potential_ev-4.3745
PM7_Electronigativity_ev4.3745
PM7_Back_Donation_Energy_ev-1.065125
PM7_Electrophilicity_ev2.2457751731017486
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{R})-1-[(2~{R})-1-[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-5-guanidino-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]-5-guanidino-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc3ccccc3)CO)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccccc1)CO)Cc1ccccc1)CCCNC(=N)N)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)/f/h59,61,63-70,84H,60,62H2
InChI_3D1S/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)/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:1,2,3,4,5,6,40,41,42,43,26,27,25,7,8,9,10,45,44,46,29,30,28,47,48,49,33,31,32,37,38,39,50,11,12,54,51,56,53,55,52,35,36,34,18,20,19,21,14,15,16,17,13,22,23,24,64,65,57,62,58,63,72,73,66,70,68,71,67,69,61,59,60,85,79,81,80,82,75,76,77,78,74,84,83/E:(3,4)(5,6)(14,15)(16,17)/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w23;w24;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;s84;s85;/rC:9.531,7.853,0;12.7231,9.7852,0;9.5302,6.853,0;8.6682,8.3587,0;13.5875,9.2823,0;11.8525,9.2932,0;8.6578,6.3536,0;7.7958,7.8593,0;13.5812,8.2771,0;11.8462,8.288,0;7.7862,6.8542,0;12.7105,7.7749,0;1.8142,1.8173,0;3.2929,3.1296,0;11.1927,4.9183,0;.4981,3.2926,0;9.6258,3.8744,0;5.0323,5.1232,0;7.2612,4.249,0;-.3713,5.5233,0;12.6918,4.7749,0;14.9184,3.895,0;-3.7315,1.6881,0;17.9066,7.7424,0;;5.1055,1.3106,0;12.2174,1.7832,0;1.0015,0,0;5.1081,2.3121,0;12.7227,2.6479,0;4.1529,1.0066,0;-.3065,.9518,0;11.241,1.9987,0;1.3133,.9518,0;4.1571,2.6264,0;12.0582,3.3973,0;6.2675,5.9847,0;12.7043,6.7749,0;4.1644,4.6264,0;1.1247,8.1237,0;1.6234,8.9905,0;-1.7341,3.4232,0;16.1621,5.7533,0;-1.2355,4.2899,0;.626,7.2569,0;15.2929,5.2587,0;2.1221,9.8573,0;-2.2328,2.5564,0;17.0312,6.2478,0;7.8901,2.8807,0;-.3687,3.7913,0;8.758,3.3775,0;6.7643,5.1169,0;.1274,6.3901,0;12.698,5.7749,0;14.4238,4.7641,0;-4.2328,2.5533,0;17.0437,8.2478,0;3.5642,1.8154,0;.5008,1.5426,0;11.1382,2.9938,0;-4.2302,.8213,0;18.7757,8.237,0;2.6207,10.7241,0;-.7394,6.8888,0;3.2966,4.1296,0;11.6981,5.7812,0;.13,4.6581,0;8.2611,4.2454,0;5.8965,4.62,0;13.5547,4.2695,0;-2.7315,1.6896,0;17.9003,6.7424,0;1.3151,2.6838,0;2.4251,2.6327,0;10.1927,4.9245,0;1.3634,3.7939,0;9.6295,4.8743,0;5.0359,6.1232,0;6.758,3.3848,0;-1.3713,5.5218,0;11.8227,4.2804,0;15.9184,3.8887,0;14.413,3.0321,0;7.0223,2.3839,0;9.9649,8.1014,0;12.7262,10.2852,0;9.9627,6.602,0;8.6708,8.8587,0;14.0217,9.5302,0;11.4214,9.5465,0;8.6575,5.8536,0;7.3645,8.1121,0;14.0134,8.0257,0;11.4109,8.042,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;12.673,1.5771,0;12.0596,1.3088,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;13.0598,3.0172,0;13.1254,2.3516,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;11.1859,1.5018,0;10.741,2.0006,0;1.7697,.7476,0;4.3625,3.0823,0;12.4647,3.6884,0;5.8336,5.7363,0;6.0191,6.4186,0;13.2043,6.7718,0;12.2043,6.778,0;4.4129,4.1925,0;3.916,5.0603,0;1.5581,7.8744,0;.6913,8.373,0;1.19,9.2398,0;2.0568,8.7411,0;-2.1675,3.6725,0;-1.3007,3.1738,0;16.4094,5.3187,0;15.9148,6.1878,0;-1.6688,4.5393,0;-.9861,4.7233,0;1.0594,7.0076,0;.1926,7.5062,0;15.0456,5.6933,0;15.5402,4.8241,0;1.6887,10.1066,0;2.5555,9.6079,0;-2.6662,2.8057,0;-1.7994,2.307,0;17.2785,5.8133,0;16.7839,6.6824,0;8.1385,2.4468,0;7.6417,3.3146,0;-.618,3.3579,0;9.0064,2.9436,0;7.1982,5.3653,0;.5608,6.1408,0;13.198,5.7718,0;14.1765,5.1987,0;-3.9835,2.9867,0;16.6091,8.0005,0;-4.7302,.8205,0;-3.9795,.3886,0;18.7788,8.737,0;19.2072,7.9843,0;2.3701,11.1567,0;3.1207,10.7248,0;-1.1721,6.6381,0;-.7402,7.3888,0;2.8645,4.3811,0;11.4508,6.2157,0;.63,4.6588,0;8.5127,4.6775,0;5.8946,4.1201,0;13.5515,3.7695,0;-2.4808,1.257,0;18.3318,6.4897,0;14.6603,2.5975,0;7.0205,1.8839,0;
DuplicatesChEBI6102_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6102_s0_p0.sdf