CompChem-Database: details for selected entry

DB04736_p0 (5063)

FormulaC37H59N7O20
MW921.91
InChIKeyUPFMKPIBAIPLHT-NQTBOPEYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms64
Number_Rings3
Number_Bonds125
Rotat_Bonds36
Unbranched_Chain3
Chiral_Centers16
ONatoms27
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors18
Lipinski_HB_Donors13
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-9.64
logP-3.0949
PSA419.36
MR208.574
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-910.9753
PM7_Total_Energy_ev-12554.2399
PM7_Electronic_Energy_ev-173908.18661
PM7_Dipole_Debye12.79804
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.454
PM7_LUMO_Energy_ev0.261
PM7_COSMO_Area_square_ang695.71
PM7_COSMO_Volue_cubic_ang1065.78
PM7_Electron_Affinity_ev-0.261
PM7_Ionization_Energy_ev9.454
PM7_Energy_Gap_ev9.715
PM7_Global_Hardness_ev4.8575
PM7_Global_Softness_ev0.2058672156459084
PM7_Chemical_Potential_ev-4.5965
PM7_Electronigativity_ev4.5965
PM7_Back_Donation_Energy_ev-1.214375
PM7_Electrophilicity_ev2.1747619402985077
OPENEYE_Name(2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-2-amino-7-[[(1~{R})-1-carboxyethyl]amino]-7-oxo-heptanoic acid
SMILESC(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/f/h39-44,54,56,58H
InChI_3D1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
AuxInfo1/1/N:23,25,24,22,21,29,31,30,28,26,27,10,32,35,34,2,1,37,33,36,18,13,3,12,11,17,15,16,14,4,6,5,7,9,8,19,20,38,42,43,40,39,41,44,62,46,45,47,61,60,48,50,49,51,57,53,59,52,58,54,64,56,55,63/E:(54,55)(56,57)(58,59)/F:23,25,24,22,21,29,31,30,28,26,27,10,32,35,34,2,1,37,33,36,18,13,3,12,11,17,15,16,14,4,6,5,7,9,8,19,20,38,42,43,40,39,41,44,62,46,45,47,61,60,48,50,49,57,51,59,53,58,52,54,64,56,55,63/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11;s12;s13s14;s15;s17;s11;s12;s1;s2;;;;s3;s18;s26;;s29;s29;s4s23;s5s30;s6s24;s7s25;s8s28;s9s31;s37;s1s11;s2s12;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s10s19;s13s19;s18s20;s7;s8;s9;s15;s17;s27;s16s20;s14s34;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s57;s58;s59;s60;s61;s62;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;8.7754,-.9616,0;5.145,1.0425,0;8.3058,-3.3093,0;2.7513,.9965,0;8.3517,-5.703,0;7.6185,1.9814,0;12.5316,-3.6869,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;3.6105,-.2403,0;1.4685,2.531,0;6.9431,-5.5771,0;8.134,-.1944,0;-.3647,7.0803,0;7.4926,.5728,0;10.4816,-2.7938,0;9.8402,-2.0265,0;11.123,-3.561,0;4.3778,.4011,0;9.073,-2.6679,0;2.1099,1.7638,0;7.7103,-4.9358,0;6.8513,1.3401,0;11.7643,-4.3283,0;12.4057,-5.0955,0;.4397,-1.208,0;-3.3904,2.8505,0;8.4316,-1.9007,0;3.7364,1.1683,0;8.4776,-4.2944,0;6.084,.6987,0;1.553,-2.5349,0;-4.5025,4.1783,0;9.7605,-.7898,0;4.9732,2.0276,0;7.3667,-2.9655,0;2.4075,.0575,0;9.3368,-5.5312,0;7.4467,2.9666,0;13.4706,-4.0306,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;8.0079,-6.6421,0;8.5576,1.6377,0;12.3597,-2.7018,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;3.2898,.1434,0;3.9312,-.6239,0;3.2269,-.5609,0;1.0849,2.2103,0;1.8521,2.8517,0;1.1478,2.9146,0;6.6224,-5.1935,0;7.2638,-5.9608,0;6.5595,-5.8978,0;7.7504,-.5151,0;8.5176,.1263,0;-.0414,6.6989,0;-.688,7.4617,0;7.8763,.8935,0;7.109,.2522,0;10.8652,-2.4731,0;10.098,-3.1145,0;9.5195,-1.6429,0;10.2238,-1.7059,0;10.7393,-3.8817,0;11.5066,-3.2403,0;4.6984,.0175,0;9.3937,-3.0515,0;2.4935,2.0844,0;7.3897,-4.5522,0;6.5306,1.7237,0;11.3807,-4.6489,0;12.8983,-5.0096,0;12.2338,-5.565,0;.8227,-.8866,0;-3.304,2.358,0;7.9391,-1.9866,0;3.9083,1.6379,0;8.9471,-4.4663,0;6.17,.2062,0;8.3286,-7.0257,0;8.9412,1.9584,0;12.7434,-2.3811,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;
DuplicatesDB04736_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04736_p0.sdf