CompChem-Database: details for selected entry

DB06763_p0 (6088)

FormulaC42H65N13O10
MW912.06
InChIKeyPFGWGEPQIUAZME-NYSIKCTCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms65
Number_Rings3
Number_Bonds132
Rotat_Bonds34
Unbranched_Chain4
Chiral_Centers7
ONatoms23
HB_Donor12
HB_Acceptor11
OpenEye_HB_Donors14
OpenEye_HB_Acceptors11
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-4.22
logP1.5646
PSA357.55
MR240.468
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-415.20538
PM7_Total_Energy_ev-11413.21102
PM7_Electronic_Energy_ev-147992.24285
PM7_Dipole_Debye7.74178
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.688
PM7_LUMO_Energy_ev0.252
PM7_COSMO_Area_square_ang847.46
PM7_COSMO_Volue_cubic_ang1151.43
PM7_Electron_Affinity_ev-0.252
PM7_Ionization_Energy_ev8.688
PM7_Energy_Gap_ev8.94
PM7_Global_Hardness_ev4.47
PM7_Global_Softness_ev0.22371364653243847
PM7_Chemical_Potential_ev-4.218
PM7_Electronigativity_ev4.218
PM7_Back_Donation_Energy_ev-1.1175
PM7_Electrophilicity_ev1.990103355704698
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C)Cc3cnc[nH]3)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC)O
Canonical_SMILESCNCC(=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(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
InChI1/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/f/h48-54,64H,43-44H2
InChI_3D1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
AuxInfo1/1/N:26,27,24,25,23,28,32,19,33,20,1,2,3,4,34,21,29,30,5,31,6,42,41,40,7,9,8,38,37,35,22,12,39,36,15,14,10,16,13,11,17,18,47,48,55,43,44,45,49,51,53,50,54,52,46,64,58,61,60,56,62,59,57,63,65/E:(1,2)(3,4)(11,12)(13,14)(43,44)(64,65)/F:26,27,24,25,23,28,32,19,33,20,1,2,3,4,34,21,29,30,5,31,6,42,41,40,7,9,8,38,37,35,22,12,39,36,15,14,10,16,13,11,17,18,47,48,55,43,44,45,49,51,53,50,54,52,46,64,58,61,60,56,62,59,57,65,63/E:(1,2)(3,4)(11,12)(13,14)(43,44)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;;;;;;;;;s19;s19;s10s20;;;;;;;s7;s9;s12;;s32;s32;s11s30;s13;s14s29;s15s33;s16;s17s23;s24s25s36;s26s27s39;s5d6;d18s34;s6s9;s11s21s22;s18;s18;s10s40;s13s35;s12s38;s14s36;s16s37;s15s39;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;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s64;s65;/rC:-.0053,3.4417,0;-1.1668,4.7306,0;.7414,4.1146,0;-.42,5.4035,0;;1.3131,.9519,0;-.9556,3.7531,0;.5379,5.0989,0;-.3065,.9519,0;-6.1326,4.4417,0;-3.8734,2.1093,0;-3.4874,-2.7469,0;-4.209,.6412,0;-3.1843,1.7449,0;-3.1053,-.3834,0;-2.0807,.7202,0;-8.3939,5.8151,0;-6.6114,-4.7086,0;-4.0669,5.4338,0;-5.0468,5.2267,0;-3.5702,4.5659,0;-5.155,4.231,0;-7.2057,6.5819,0;-6.2907,1.4576,0;-6.3641,.0453,0;-1.4847,-1.435,0;-.0724,-1.5084,0;-1.1705,-4.0244,0;-1.6985,3.0837,0;-1.9711,1.492,0;-2.818,-3.4898,0;-5.334,-2.3917,0;-4.5911,-1.7223,0;-6.0768,-3.0611,0;-2.9222,1.8007,0;-4.8784,1.3841,0;-2.4414,2.4143,0;-3.8482,-1.0528,0;-1.4112,-.0227,0;-7.4164,5.6044,0;-5.6213,.7147,0;-.7418,-.7655,0;1.0014,0,0;-6.8197,-3.7305,0;.5007,1.5426,0;-4.2379,3.821,0;-7.3543,-5.378,0;-5.6603,-5.0172,0;-6.4388,5.3936,0;-3.2309,.8495,0;-3.1788,-1.7957,0;-4.1355,2.0535,0;-1.772,1.6714,0;-2.1541,-.6921,0;-2.1486,-4.2327,0;-6.8038,3.7005,0;-4.6163,1.4399,0;-4.4655,-2.9552,0;-4.5176,-.31,0;-2.976,.7668,0;-3.3136,.5946,0;-3.0587,.5119,0;-8.7002,6.767,0;1.2807,5.7683,0;-9.0652,5.0739,0;.0981,2.9525,0;-1.6426,4.8843,0;1.2165,3.9589,0;-.5256,5.8922,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2205,5.9096,0;-3.6096,5.6358,0;-5.5468,5.228,0;-5.0981,5.724,0;-3.1652,4.8591,0;-3.2356,4.1945,0;-5.3106,3.7558,0;-6.7169,6.4766,0;-7.6944,6.6873,0;-7.1003,7.0707,0;-6.6621,1.1229,0;-5.9192,1.7923,0;-6.6254,1.829,0;-6.0294,-.3262,0;-6.6989,.4167,0;-6.7356,-.2894,0;-1.8194,-1.0635,0;-1.15,-1.8064,0;-1.8561,-1.7697,0;-.4438,-1.8431,0;.299,-1.1737,0;.2623,-1.8799,0;-1.0664,-4.5134,0;-1.2747,-3.5354,0;-.6815,-3.9202,0;-2.0332,3.4552,0;-1.3638,2.7123,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-3.1894,-3.8245,0;-2.4466,-3.1551,0;-5.6687,-2.0202,0;-4.9993,-2.7631,0;-4.9258,-1.3508,0;-4.2564,-2.0937,0;-6.4116,-2.6896,0;-5.7421,-3.4325,0;-2.7679,2.2763,0;-5.2131,1.7556,0;-2.7761,2.7857,0;-4.1829,-.6814,0;-1.0398,.3121,0;-7.5218,5.1156,0;-5.2865,.3433,0;-.3704,-.4308,0;.4999,2.0426,0;-7.8299,-5.2237,0;-7.2502,-5.867,0;-5.5561,-5.5063,0;-5.2888,-4.6825,0;-6.1032,5.7642,0;-2.8962,.4781,0;-2.6897,-1.6916,0;-4.2396,2.5426,0;-1.283,1.7756,0;-2.05,-1.1811,0;-2.3029,-4.7083,0;1.7563,5.614,0;-8.9121,4.5979,0;
DuplicatesDB06763_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06763_p0.sdf