CompChem-Database: details for selected entry

ChEBI3165_s0_p7 (1064)

FormulaC50H75N15O11
MW1062.24
InChIKeyQXZGBUJJYSLZLT-SAYWHAQDNA-P
Entry_Date2023-11-01
Net_Charge2
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings5
Number_Bonds156
Rotat_Bonds39
Unbranched_Chain4
Chiral_Centers8
ONatoms26
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors19
OpenEye_HB_Acceptors11
Lipinski_HB_Donors13
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-4.06
logP0.2926
PSA419.74
MR290.477
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-165.40698
PM7_Total_Energy_ev-13185.43429
PM7_Electronic_Energy_ev-215803.97016
PM7_Dipole_Debye15.39772
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.897
PM7_LUMO_Energy_ev-3.693
PM7_COSMO_Area_square_ang813.56
PM7_COSMO_Volue_cubic_ang1278.24
PM7_Electron_Affinity_ev3.693
PM7_Ionization_Energy_ev12.897
PM7_Energy_Gap_ev9.204
PM7_Global_Hardness_ev4.602
PM7_Global_Softness_ev0.21729682746631898
PM7_Chemical_Potential_ev-8.295
PM7_Electronigativity_ev8.295
PM7_Back_Donation_Energy_ev-1.1505
PM7_Electrophilicity_ev7.4757741199478485
OPENEYE_Name(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{R})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{R})-1-[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-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)[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](CCCNC(=[NH2])N)[NH3+]
InChI1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/fC50H75N15O11/h51,56-62H,52-55H2/q+2
InChI_3D1S/C50H75N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,56-57,66H,7-11,16-29,51-55H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)/p+1/t32-,33-,34-,35-,36-,37+,38+,39-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,39,40,25,26,24,7,8,9,10,41,42,28,29,27,43,44,32,30,31,36,37,38,45,11,12,46,50,48,49,47,34,35,33,18,19,20,14,15,16,17,13,21,22,23,58,51,56,52,57,64,65,59,62,63,60,61,55,53,54,76,71,72,73,67,68,69,70,66,74,75/E:(3,4)(5,6)(12,13)(14,15)(52,53)(54,55)(75,76)/F:m/E:m/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNN+NNNNNNNOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;s24;s25;s26;s25;s24;s26;s13s27;s14s28;s15s29;s11;s12;s18;;;s39;s40;s39;s40;;s16s41;s17s45;s19s36;s20s37;s21s42;d22;d23;s13s30s34;s16s31s33;s17s32s35;s22;s23;s46;s14s38;s15s49;s19s47;s18s48;s20s50;s22s43;s23s44;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s56;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s76;s51;s52;s58;/rC:9.1329,2.6325,0;2.076,-6.1436,0;8.1328,2.6338,0;9.6367,1.7686,0;2.577,-7.009,0;2.5699,-5.274,0;7.6316,1.7625,0;9.1355,.8973,0;3.5822,-7.0049,0;3.5751,-5.2699,0;8.1303,.8899,0;4.0863,-6.1353,0;2.1899,2.4664,0;3.6658,1.151,0;6.9462,-4.6235,0;.4993,2.5426,0;8.3694,-3.7078,0;5.4009,-.8463,0;7.9998,-1.3424,0;7.0863,-6.1229,0;7.9615,-8.3514,0;2.6272,6.51,0;5.6113,-12.1912,0;;5.4823,2.9661,0;10.0791,-5.6549,0;1.0015,0,0;5.4827,1.9646,0;9.2133,-6.1583,0;4.5303,3.2721,0;-.3065,.9518,0;9.8656,-4.6781,0;1.3133,.9518,0;4.5311,1.6523,0;8.4653,-5.4922,0;7.6317,.0231,0;5.0863,-6.1312,0;4.5341,-.3477,0;.6298,4.7749,0;6.1006,-9.5911,0;.1312,3.9081,0;6.597,-8.723,0;1.1285,5.6416,0;5.6042,-10.4592,0;9.3668,-1.9743,0;-.3675,3.0413,0;8.8681,-2.8411,0;7.133,-.8437,0;6.0863,-6.1271,0;7.0935,-7.855,0;3.1285,5.6447,0;6.6113,-12.1871,0;3.9399,2.4645,0;.5008,1.5426,0;8.8707,-4.5731,0;3.1259,7.3767,0;5.1149,-13.0593,0;-1.2343,3.54,0;3.6674,.151,0;6.0822,-5.1271,0;8.0013,-2.3424,0;6.2662,-.345,0;7.5899,-6.9869,0;1.6272,6.5084,0;5.1077,-11.3273,0;1.6908,3.333,0;2.799,1.6497,0;6.942,-3.6235,0;1.3645,3.0439,0;7.3694,-3.7094,0;5.4025,-1.8463,0;8.865,-.8411,0;7.5827,-5.2549,0;7.9657,-9.3514,0;8.8255,-7.8478,0;9.8654,-1.1075,0;9.3822,3.0659,0;1.576,-6.1456,0;7.8828,3.0668,0;10.1367,1.7701,0;2.3282,-7.4427,0;2.3175,-4.8424,0;7.1316,1.7633,0;9.3874,.4655,0;3.8327,-7.4376,0;3.822,-4.8351,0;.0518,-.4973,0;-.4893,-.1031,0;5.9796,2.9145,0;5.5852,3.4554,0;10.2842,-6.1109,0;10.5538,-5.4982,0;1.4904,-.1047,0;.9488,-.4972,0;5.5877,1.4757,0;5.9799,2.0175,0;8.8433,-6.4946,0;9.5087,-6.5617,0;4.7332,3.7291,0;4.0976,3.5225,0;-.7634,.7487,0;-.5571,1.3845,0;10.3627,-4.624,0;9.8648,-4.1781,0;1.7697,.7476,0;4.7355,1.196,0;8.1733,-5.8982,0;7.1983,.2724,0;8.0651,-.2263,0;5.0884,-6.6312,0;5.0843,-5.6312,0;4.7835,.0857,0;4.2848,-.7811,0;1.0632,4.5255,0;.1964,5.0242,0;6.5346,-9.8393,0;5.6666,-9.3429,0;-.3022,4.1574,0;.5646,3.6587,0;6.163,-8.4748,0;7.0311,-8.9713,0;1.5619,5.3923,0;.6951,5.891,0;6.0382,-10.7074,0;5.1701,-10.211,0;9.8002,-2.2236,0;8.9334,-1.7249,0;-.6169,2.6079,0;9.3015,-3.0904,0;6.8836,-1.2771,0;6.0884,-6.627,0;6.6594,-7.6068,0;2.8792,5.2113,0;6.8631,-12.6191,0;3.6259,7.3775,0;2.8752,7.8094,0;5.3667,-13.4913,0;4.6149,-13.0614,0;-.985,3.9733,0;-1.4836,3.1066,0;3.2347,-.0997,0;5.6482,-4.8788,0;7.5687,-2.593,0;6.2654,.155,0;8.0899,-6.9848,0;1.3765,6.9411,0;4.6077,-11.3293,0;10.3654,-1.1067,0;3.6285,5.6455,0;6.8595,-11.7531,0;-1.6677,3.7893,0;
DuplicatesChEBI3165_s0_p7;ChEBI132988
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3165_s0_p7.sdf