CompChem-Database: details for selected entry

DB03617_p0 (3898)

FormulaC37H63NO26
MW937.9
InChIKeyYXELUDMUQSCWQW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms64
Number_Rings6
Number_Bonds132
Rotat_Bonds30
Unbranched_Chain2
Chiral_Centers29
ONatoms27
HB_Donor18
HB_Acceptor17
OpenEye_HB_Donors18
OpenEye_HB_Acceptors27
Lipinski_HB_Donors18
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-9.21
logP-10.47
PSA439.01
MR199.132
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1082.72817
PM7_Total_Energy_ev-13257.4071
PM7_Electronic_Energy_ev-164255.04595
PM7_Dipole_Debye6.86863
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.132
PM7_LUMO_Energy_ev0.147
PM7_COSMO_Area_square_ang791.17
PM7_COSMO_Volue_cubic_ang1043.4
PM7_Electron_Affinity_ev-0.147
PM7_Ionization_Energy_ev9.132
PM7_Energy_Gap_ev9.279
PM7_Global_Hardness_ev4.6395
PM7_Global_Softness_ev0.21554046772281496
PM7_Chemical_Potential_ev-4.4925
PM7_Electronigativity_ev4.4925
PM7_Back_Donation_Energy_ev-1.159875
PM7_Electrophilicity_ev2.175078806983511
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(1~{R},4~{S},5~{S},6~{R})-4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4C)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO
Canonical_SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3
InChI_3D1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
AuxInfo1/0/N:32,33,34,1,35,37,36,22,23,24,2,3,26,25,5,13,6,8,9,7,10,12,11,19,17,18,21,20,14,4,16,15,27,29,30,31,28,38,58,60,59,51,44,46,47,45,48,50,49,54,52,53,56,55,57,41,39,40,43,42,62,61,63,64/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;;s9;s10;s11;s12;s8;s9;s10;s11;s12;s5;s13;s14;s15;s16;s19;s20;s17;s18;s21;s22;s23;s24;s2;s25;s26;s3s5;s22s29;s23s30;s24s27;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s27;s35;s36;s37;s4s28;s14s31;s16s29;s15s30;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;-11.4466,-5.1963,0;.8303,8.0247,0;-8.0741,-3.9252,0;.575,3.5579,0;-11.4465,-4.1963,0;1.8153,7.852,0;-7.7395,-4.8676,0;1.5589,3.3794,0;.8675,.4975,0;-10.5834,-5.7014,0;.4819,8.9621,0;-7.4298,-3.1605,0;.2321,4.4973,0;-.8675,1.5027,0;-10.5745,-3.6963,0;2.4584,8.6245,0;-6.7504,-5.047,0;2.2066,4.1481,0;1.125,9.7346,0;-6.4407,-3.3399,0;.8675,1.5027,0;-9.7114,-5.2014,0;.8797,5.266,0;-2.5903,1.1954,0;-11.6981,-2.3546,0;3.3245,9.1244,0;-5.8002,-1.8762,0;-5.2427,-5.9354,0;3.7273,5.0141,0;-1.4629,-1.1481,0;0,2.0104,0;-9.7026,-4.1962,0;2.1166,9.5697,0;-6.096,-4.2841,0;1.8703,5.0953,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;-12.0515,-6.8384,0;-.8916,7.7125,0;-8.7139,-3.1566,0;-.41,3.3852,0;-13.1702,-4.4985,0;2.5912,.7997,0;-9.4638,-7.0464,0;-.6495,10.2972,0;-7.084,-2.2221,0;-.8914,5.839,0;1.4597,10.6769,0;-5.6261,-.8915,0;-4.3811,-6.4431,0;4.5963,5.509,0;-5.4557,-3.1672,0;1.2199,6.2064,0;1.2132,2.441,0;-8.7255,-5.0345,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;-11.9388,-5.1085,0;.8317,7.5247,0;-8.5086,-4.1727,0;.5735,3.0579,0;-11.6166,-3.7261,0;2.249,7.6032,0;-7.7424,-5.3676,0;1.9912,3.1281,0;1.0376,.0273,0;-10.9067,-6.0828,0;.0503,8.7096,0;-7.862,-2.9092,0;-.201,4.2473,0;-1.0404,1.9719,0;-10.2535,-3.3129,0;2.7806,8.2421,0;-6.9247,-5.5157,0;2.5265,3.7638,0;.6906,9.9821,0;-6.4392,-2.8399,0;1.3597,1.4149,0;-9.5427,-5.672,0;.4467,5.516,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-12.0814,-2.6756,0;-11.3148,-2.0336,0;-12.0191,-1.9713,0;3.5745,8.6914,0;3.0745,9.5575,0;3.7575,9.3744,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;-5.4965,-6.3662,0;-4.9889,-5.5047,0;3.9747,4.5796,0;3.4799,5.4486,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;-12.5442,-6.9233,0;-1.0604,7.2418,0;-9.2066,-3.2415,0;-.5815,2.9156,0;-13.4912,-4.1151,0;2.9122,.4164,0;-9.6366,-7.5155,0;-1.1414,10.208,0;-7.4039,-1.8378,0;-1.3839,5.7527,0;1.9514,10.7676,0;-6.0089,-.5699,0;-4.3856,-6.9431,0;5.0278,5.2564,0;
DuplicatesDB03617_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p0.sdf