CompChem-Database: details for selected entry

DB11613_p0_t1 (9321)

FormulaC49H55N8O8
MW884.02
InChIKeyFHCUMDQMBHQXKK-OFNQJHOBNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms120
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds128
Rotat_Bonds17
Unbranched_Chain3
Chiral_Centers6
ONatoms16
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.42
logP8.6033
PSA196
MR252.507
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-79.23582
PM7_Total_Energy_ev-10607.38053
PM7_Electronic_Energy_ev-131716.67057
PM7_Dipole_Debye26.9921
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.922
PM7_LUMO_Energy_ev-3.425
PM7_COSMO_Area_square_ang821.78
PM7_COSMO_Volue_cubic_ang1047.64
PM7_Electron_Affinity_ev3.425
PM7_Ionization_Energy_ev9.922
PM7_Energy_Gap_ev6.497
PM7_Global_Hardness_ev3.2485
PM7_Global_Softness_ev0.3078343851008158
PM7_Chemical_Potential_ev-6.6735
PM7_Electronigativity_ev6.6735
PM7_Back_Donation_Energy_ev-0.812125
PM7_Electrophilicity_ev6.854794866861629
OPENEYE_Namemethyl ~{N}-[(1~{R})-2-[(2~{S},4~{S})-2-[5-[6-[(2~{S},5~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1~{H}-imidazol-3-ium-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
SMILESc1ccc(cc1)C(C(=O)N2CC(CC2c3[nH]c(c[nH+]3)c4ccc-5c(c4)COc6c5cc7ccc8c(c7c6)nc([nH]8)C9CCC(N9C(=O)C(C(C)C)NC(=O)OC)C)COC)NC(=O)OC
Canonical_SMILESCOC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)NC(=O)OC)c1[nH]cc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)nc([nH]3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C
InChI1/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/p+1/fC49H55N8O8/h50-52,54-55H/q+1
InChI_3D1S/C49H55N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42,50,52H,12,17-18,23-25H2,1-6H3,(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
AuxInfo1/1/N:41,42,40,45,44,43,1,2,3,7,8,33,5,4,6,9,32,34,12,10,11,13,35,46,31,49,39,38,20,14,16,19,17,15,18,22,24,36,37,23,48,47,21,26,25,27,28,30,29,53,51,52,50,57,56,54,55,58,59,61,60,65,64,63,62/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;;;;s4d10;d11s14;s5d12;s6;s10s17;s12d17;d7s8;s15;s9d21;s11d18;d13s16;;;;;;;s19;;s32;;;s25s32;s26s34;s34s35;s33;s39;;;;;;s38;s20s27;s28;s41s42s48;s21d25;s22s25;s24s26;s13d26;s27s35s37;s28s36s39;s29s47;s30s48;d27;d28;d29;d30;s23s31;s29s43;s30s44;s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s48;s49;s51;s52;s53;s56;s57;/rC:-10.1032,1.6154,0;-9.4345,2.359,0;-9.799,.6627,0;5.2418,.9866,0;.8742,-.5046,0;1.7412,-.0032,0;-8.4517,2.1478,0;-8.8163,.4515,0;6.115,1.4934,0;3.4877,.9939,0;3.4958,3.0134,0;.0038,1.0052,0;-.9703,-1.4931,0;4.3599,1.4938,0;4.3666,2.5046,0;;1.7427,.9968,0;2.6162,1.4983,0;.8743,1.5037,0;-8.1376,1.193,0;5.2386,3.0109,0;6.1148,2.5014,0;2.622,2.511,0;-.8669,-.4984,0;6.9944,4.025,0;-2.4516,-.8328,0;-5.449,.6152,0;8.1427,7.7361,0;-5.2648,2.1098,0;6.0675,6.542,0;.8701,2.5181,0;8.8595,4.4841,0;9.7943,4.8435,0;-4.1901,-1.6496,0;-5.7329,-1.1491,0;8.2318,5.2624,0;-4.192,-.6497,0;-5.1428,-1.9584,0;9.7437,5.8438,0;9.9006,6.8314,0;6.321,9.0327,0;5.1786,8.1991,0;-4.103,3.3944,0;4.3562,6.8093,0;-8.3888,-3.8363,0;-6.6576,-2.8348,0;-6.4267,.8253,0;7.1547,7.8904,0;6.1666,8.0447,0;5.2351,4.025,0;6.9944,3.0093,0;-1.7787,-.0871,0;-1.9501,-1.6999,0;-5.1422,-.3366,0;8.7733,6.1036,0;-6.2166,1.803,0;7.0003,6.9024,0;-4.7782,1.3568,0;8.7703,8.5145,0;-4.5232,1.439,0;5.9132,5.554,0;1.7492,3.0202,0;-5.0547,3.0875,0;5.289,7.1697,0;-7.5232,-3.3355,0;-10.592,1.7205,0;-9.5886,2.8347,0;-10.135,.2924,0;5.2428,.4866,0;.8744,-1.0046,0;2.1741,-.2534,0;-8.1174,2.5196,0;-8.6643,-.0248,0;6.5483,1.2439,0;3.4866,.4939,0;3.4975,3.5134,0;-.4283,1.2568,0;-.5987,-1.8277,0;.3778,2.4307,0;.6999,2.9882,0;9.0864,4.0385,0;8.4399,4.2122,0;10.2882,4.9213,0;9.9236,4.3605,0;-4.0861,-2.1387,0;-3.6929,-1.5969,0;-6.1046,-.8147,0;-6.1041,-1.4841,0;7.8426,5.5763,0;-4.087,-.1608,0;-4.9394,-2.4152,0;10.243,5.8171,0;9.4068,6.9099,0;10.3944,6.753,0;9.979,7.3252,0;6.815,8.9556,0;5.827,9.1099,0;6.3981,9.5267,0;5.2558,8.6931,0;5.1014,7.705,0;4.6846,8.2762,0;-4.2564,3.8703,0;-3.9495,2.9185,0;-3.6271,3.5478,0;4.176,7.2757,0;4.5364,6.3429,0;3.8898,6.6291,0;-8.6392,-3.4035,0;-8.1384,-4.2691,0;-8.8216,-4.0867,0;-6.908,-2.402,0;-6.4072,-3.2675,0;-6.5318,.3364,0;7.2318,8.3844,0;6.0895,7.5507,0;7.4274,2.7593,0;-1.8812,.4023,0;-2.1536,-2.1566,0;-6.5874,2.1384,0;7.3896,6.5885,0;
DuplicatesDB11613_p0_t1;DB11613_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11613_p0_t1.sdf