CompChem-Database: details for selected entry

DB09296 (8943)

FormulaC50H67N7O8
MW894.12
InChIKeyPIDFDZJZLOTZTM-RETQSAPUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds137
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers6
ONatoms15
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP7.38
logP8.5557
PSA178.72
MR262.839
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-321.53771
PM7_Total_Energy_ev-10714.20314
PM7_Electronic_Energy_ev-144691.78814
PM7_Dipole_Debye5.06369
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.845
PM7_LUMO_Energy_ev-0.058
PM7_COSMO_Area_square_ang800.53
PM7_COSMO_Volue_cubic_ang1125.74
PM7_Electron_Affinity_ev0.058
PM7_Ionization_Energy_ev7.845
PM7_Energy_Gap_ev7.787
PM7_Global_Hardness_ev3.8935
PM7_Global_Softness_ev0.2568383202773854
PM7_Chemical_Potential_ev-3.9515
PM7_Electronigativity_ev3.9515
PM7_Back_Donation_Energy_ev-0.973375
PM7_Electrophilicity_ev2.0051820020547066
OPENEYE_Namemethyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[4-[(2~{S},5~{S})-1-(4-~{tert}-butylphenyl)-5-[4-[[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILESc1cc(ccc1C2CCC(N2c3ccc(cc3)C(C)(C)C)c4ccc(cc4)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC
Canonical_SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
InChI1/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/f/h51-54H
InChI_3D1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
AuxInfo1/1/N:37,38,39,40,41,42,43,44,45,25,26,29,30,1,2,3,4,5,6,9,10,11,12,7,8,27,28,31,32,48,49,13,14,15,17,18,16,33,34,35,36,46,47,19,20,21,22,23,24,50,54,55,56,57,52,53,51,58,59,60,61,62,63,64,65/E:(1,2,3,4)(5,6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)(20,21,22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(35,36)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(51,52)(53,54)(55,56)(58,59)(60,61)(62,63)(64,65)/gE:(1,2)(3,4)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;;;;;;s27;s25;s26;s25;s26;s13s27;s14s28;s19s29;s20s30;;;;;;;;;;s21;s22;s37s38s46;s39s40s47;s15s41s42s43;s16s33s34;s21s31s35;s22s32s36;s17s19;s18s20;s23s46;s24s47;d19;d20;d21;d22;d23;d24;s23s44;s24s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s54;s55;s56;s57;/rC:3.3222,4.4257,0;4.8238,3.5566,0;8.5119,5.8522,0;8.1549,7.5501,0;4.3515,8.7816,0;2.9489,7.7603,0;4.9432,7.969,0;3.5406,6.9477,0;2.8186,3.5557,0;4.3203,2.6866,0;9.4956,6.059,0;9.1386,7.7569,0;4.3222,4.4217,0;7.8466,6.5988,0;3.3574,8.6731,0;4.5408,7.0479,0;3.3151,2.6817,0;9.8139,7.0124,0;1.8142,1.8173,0;11.46,6.4736,0;.4981,3.2926,0;14.0319,5.8701,0;-.3713,5.5233,0;16.0459,4.5755,0;;12.9424,8.221,0;5.6303,4.697,0;6.4408,5.2853,0;1.0015,0,0;12.1319,7.6327,0;-.3065,.9518,0;13.7495,7.6308,0;4.8231,5.2872,0;6.134,6.2387,0;1.3133,.9518,0;12.4386,6.6793,0;-1.7341,3.4232,0;-2.1022,4.7886,0;15.9151,7.0756,0;17.0151,6.1868,0;1.9603,8.8929,0;3.5771,10.0702,0;2.1801,10.2899,0;-.374,7.2554,0;15.343,2.9924,0;-.3687,3.7913,0;15.0263,5.9756,0;-1.2355,4.2899,0;16.0207,6.0812,0;2.7687,9.4815,0;5.1294,6.2395,0;.5008,1.5426,0;13.4432,6.6785,0;2.8142,1.8162,0;10.7925,7.2182,0;.13,4.6581,0;15.1319,4.9812,0;1.3151,2.6838,0;11.1489,5.5232,0;1.3634,3.7939,0;13.6261,4.9561,0;-1.3713,5.5218,0;16.8542,5.1641,0;.1274,6.3901,0;16.1514,3.5811,0;3.0733,4.8593,0;5.3238,3.5568,0;8.3557,5.3772,0;7.8206,7.9219,0;4.5537,9.2389,0;2.4516,7.7082,0;5.4402,8.0233,0;3.3364,6.4913,0;2.3186,3.5577,0;4.5711,2.254,0;9.8282,5.6857,0;9.2928,8.2325,0;.0518,-.4973,0;-.4893,-.1031,0;12.6083,8.5931,0;13.2778,8.5919,0;5.9643,4.3249,0;5.2949,4.3261,0;6.898,5.4877,0;6.6902,4.8519,0;1.4904,-.1047,0;.9488,-.4972,0;11.6747,7.4303,0;11.8824,8.0661,0;-.7634,.7487,0;-.5571,1.3845,0;14,8.0635,0;14.2065,7.4279,0;4.3661,5.4901,0;6.0825,6.736,0;1.7697,.7476,0;12.4901,6.182,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;15.4179,7.0229,0;16.4123,7.1284,0;15.8623,7.5729,0;16.9623,6.684,0;17.0679,5.6896,0;17.5123,6.2396,0;2.2546,8.4887,0;1.666,9.2971,0;1.5561,8.5985,0;3.2828,10.4744,0;3.8714,9.666,0;3.9813,10.3645,0;2.5843,10.5842,0;1.7759,9.9956,0;1.8857,10.6941,0;.0587,7.506,0;-.8066,7.0047,0;-.6246,7.688,0;15.6374,2.5882,0;15.0487,3.3966,0;14.9389,2.6981,0;-.618,3.3579,0;14.9735,6.4729,0;-.9861,4.7233,0;16.0735,5.584,0;3.0638,1.3829,0;10.9481,7.6934,0;.63,4.6588,0;14.7277,4.6869,0;
DuplicatesDB09296
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09296.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09296.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09296.sdf