CompChem-Database: details for selected entry

CHEMBL103336_p7_t0 (3444)

FormulaC43H68N13O10
MW927.09
InChIKeyRYJPZECSZIWUTK-FERYNBENNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms135
Number_Heavy_Atoms66
Number_Rings3
Number_Bonds137
Rotat_Bonds35
Unbranched_Chain4
Chiral_Centers8
ONatoms23
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors15
OpenEye_HB_Acceptors10
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-2.67
logP0.7518
PSA373.62
MR247.496
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-286.76185
PM7_Total_Energy_ev-11569.79983
PM7_Electronic_Energy_ev-177535.26825
PM7_Dipole_Debye14.94526
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.24
PM7_LUMO_Energy_ev-2.668
PM7_COSMO_Area_square_ang708.19
PM7_COSMO_Volue_cubic_ang1137.84
PM7_Electron_Affinity_ev2.668
PM7_Ionization_Energy_ev10.24
PM7_Energy_Gap_ev7.572
PM7_Global_Hardness_ev3.786
PM7_Global_Softness_ev0.26413100898045433
PM7_Chemical_Potential_ev-6.454
PM7_Electronigativity_ev6.454
PM7_Back_Donation_Energy_ev-0.9465
PM7_Electrophilicity_ev5.501071843634443
OPENEYE_Name(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-(diaminomethyleneammonio)-2-[[2-(methylammonio)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)CC)Cc3c[nH]cn3)C)NC(=O)C(C(C)C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C[NH2+]C)O
Canonical_SMILESC[NH2+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1c[nH]cn1)C)Cc1ccc(cc1)O)C(C)C)CCC[NH]=C(N)N
InChI1/C43H67N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)(H4,44,45,48)/p+1/fC43H68N13O10/h46-48,50-55H,44-45H2/q+1
InChI_3D1S/C43H68N13O10/c1-7-24(4)35(42(65)66)55-39(62)32-11-9-17-56(32)41(64)31(19-27-20-47-22-49-27)53-36(59)25(5)50-38(61)30(18-26-12-14-28(57)15-13-26)52-40(63)34(23(2)3)54-37(60)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,48,57H,7-11,16-19,21,44-45H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,65,66)/p+1/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1
AuxInfo1/1/N:23,25,26,27,24,28,32,33,19,34,20,1,2,3,4,35,21,29,30,5,31,6,42,43,37,7,9,8,39,38,36,22,12,40,41,13,15,14,10,16,11,17,18,48,49,56,46,45,44,53,52,54,51,55,50,47,65,59,60,62,61,57,63,58,64,66/E:(2,3)(12,13)(14,15)(44,45)(65,66)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNN+OOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;;;;s7;s9;s12;s23;;s33;s33;s11s30;s13s24;s14s29;s15s34;s16;s17;s25s26s40;s27s32s41;d6s9;d18s35;s5s6;s11s21s22;s18;s18;s10s41;s13s36;s12s39;s14s37;s16s38;s15s40;s28s31;d10;d11;d12;d13;d14;d15;d16;d17;s8;s17;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s46;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s65;s45;s56;/rC:.5622,3.642,0;-.8401,4.6637,0;1.1541,4.4545,0;-.2482,5.4761,0;;1.6196,0,0;-.4319,3.7508,0;.7519,5.3756,0;.3065,-.9519,0;-2.5036,-5.866,0;-1.9017,-3.9828,0;-6.0564,1.353,0;-2.0152,-1.5913,0;-2.6402,.7199,0;-3.7453,1.9779,0;-2.7537,3.1113,0;-4.5145,-7.1652,0;-7.6839,-1.9574,0;-.1069,-6.7878,0;-1.0217,-7.1953,0;-.2142,-5.7936,0;-1.6938,-6.4527,0;-3.8297,-10.2525,0;-3.4123,-1.8107,0;-3.7813,5.0973,0;-5.1784,4.8779,0;-2.6285,-8.3664,0;-8.4811,3.1196,0;-1.4624,2.3363,0;-.724,-2.3663,0;-6.8647,1.9418,0;-3.7264,-9.2578,0;-5.5118,-.4468,0;-4.923,.3614,0;-6.1007,-1.2551,0;-1.3129,-3.1745,0;-2.8235,-1.0025,0;-2.0513,1.5281,0;-4.3341,1.1696,0;-3.5619,3.7002,0;-3.5199,-7.2685,0;-4.3702,4.2891,0;-3.6232,-8.2632,0;1.3079,-.9519,0;-6.6895,-2.0633,0;.8072,.5907,0;-1.1921,-5.5824,0;-8.2728,-2.7657,0;-8.0895,-1.0434,0;-3.4166,-6.2739,0;-2.1211,-2.5857,0;-5.1423,1.7585,0;-2.2346,-.1942,0;-2.8595,2.117,0;-4.1508,2.892,0;-7.6729,2.5307,0;-2.4003,-4.8713,0;-2.8961,-3.8769,0;-6.1623,.3586,0;-1.1012,-1.1858,0;-3.6345,.8257,0;-2.7509,1.872,0;-1.8396,3.5169,0;-5.1013,-7.975,0;1.3408,6.1839,0;-4.9224,-6.2522,0;.7643,3.1847,0;-1.3374,4.7159,0;1.6511,4.4001,0;-.4523,5.9326,0;-.4756,.1543,0;2.0953,.1539,0;.0481,-7.2631,0;.382,-6.6828,0;-1.4257,-7.4899,0;-.7713,-7.628,0;.2858,-5.7932,0;-.1613,-5.2964,0;-2.0277,-6.825,0;-4.327,-10.2008,0;-3.3324,-10.3041,0;-3.8813,-10.7498,0;-3.8165,-1.5163,0;-3.0082,-2.1051,0;-3.7068,-2.2148,0;-3.3772,4.8029,0;-4.1854,5.3917,0;-3.4869,5.5014,0;-4.884,5.282,0;-5.4728,4.4738,0;-5.5825,5.1724,0;-2.5769,-7.8691,0;-2.6801,-8.8638,0;-2.1312,-8.4181,0;-8.7756,2.7154,0;-8.1867,3.5237,0;-8.8853,3.414,0;-1.0583,2.0419,0;-1.8666,2.6308,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-7.1591,1.5377,0;-6.5702,2.346,0;-4.2238,-9.2062,0;-3.2291,-9.3095,0;-5.9159,-.1524,0;-5.1077,-.7413,0;-4.5189,.067,0;-5.3271,.6558,0;-6.5048,-.9606,0;-5.6966,-1.5495,0;-.9087,-3.469,0;-3.2276,-.708,0;-1.6472,1.2337,0;-3.93,.8752,0;-3.2675,4.1043,0;-3.0226,-7.3202,0;-4.6646,3.8849,0;-4.1205,-8.2115,0;.8064,1.0907,0;-8.07,-3.2227,0;-8.77,-2.7128,0;-8.5866,-.9904,0;-7.795,-.6392,0;-3.8215,-5.9805,0;-2.5781,-2.7885,0;-5.0894,2.2557,0;-1.7374,-.2471,0;-3.3166,1.9142,0;-4.648,2.9449,0;-7.3785,2.9348,0;1.838,6.1309,0;-6.4868,-2.5203,0;-7.9673,2.1266,0;
DuplicatesCHEMBL103336_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103336_p7_t0.sdf