CompChem-Database: details for selected entry

DB04618_p7 (4928)

FormulaC37H64NO28
MW970.9
InChIKeyHAWINQMQXQMONI-ZPGVDIONNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms130
Number_Heavy_Atoms66
Number_Rings6
Number_Bonds135
Rotat_Bonds34
Unbranched_Chain2
Chiral_Centers29
ONatoms29
HB_Donor20
HB_Acceptor19
OpenEye_HB_Donors21
OpenEye_HB_Acceptors28
Lipinski_HB_Donors20
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-11.22
logP-13.9423
PSA484.05
MR202.714
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1050.61166
PM7_Total_Energy_ev-13855.73232
PM7_Electronic_Energy_ev-175938.62892
PM7_Dipole_Debye9.40622
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.597
PM7_LUMO_Energy_ev-2.923
PM7_COSMO_Area_square_ang775
PM7_COSMO_Volue_cubic_ang1075.24
PM7_Electron_Affinity_ev2.923
PM7_Ionization_Energy_ev11.597
PM7_Energy_Gap_ev8.674
PM7_Global_Hardness_ev4.337
PM7_Global_Softness_ev0.23057412958266083
PM7_Chemical_Potential_ev-7.26
PM7_Electronigativity_ev7.26
PM7_Back_Donation_Energy_ev-1.08425
PM7_Electrophilicity_ev6.076504496195527
OPENEYE_Name[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(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~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium
SMILESC1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO
Canonical_SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)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)[NH2+][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](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/p+1/fC37H64NO28/h38H/q+1
InChI_3D1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/p+1/t8-,10+,11-,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
AuxInfo1/1/N:32,1,33,34,35,37,36,22,2,3,23,24,26,25,5,6,13,8,9,7,10,11,12,19,17,18,20,21,4,14,16,15,27,29,30,28,31,38,58,59,60,62,61,44,51,46,47,45,48,49,50,54,52,53,55,56,57,39,41,40,42,43,63,64,66,65/F:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s2;s23;s24;s25;s26;s3s5;s22s29;s23s30;s24s27;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s27;s33;s34;s35;s36;s37;s4s28;s16s29;s15s30;s14s31;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;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;s61;s62;s38;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-3.7933,-3.7987,0;-.8675,.4975,0;-2.9302,-2.2937,0;-3.8022,-2.7936,0;;-8.2055,-11.5172,0;5.3865,7.1453,0;-5.5755,-7.8977,0;2.6828,3.5806,0;-9.0802,-11.0325,0;4.5249,7.6529,0;-6.4474,-7.4079,0;1.8182,4.0831,0;.8675,.4975,0;-7.3454,-11.0071,0;6.2598,7.6326,0;-4.7124,-7.3926,0;3.5532,4.073,0;-.8675,1.5027,0;-9.0949,-10.0274,0;4.5367,8.6581,0;-6.4562,-6.4027,0;1.8241,5.0883,0;6.2716,8.6377,0;-4.7213,-6.3874,0;.8675,1.5027,0;-7.3601,-10.002,0;3.5591,5.0781,0;-1.4725,3.1448,0;-2.917,-5.2988,0;-9.724,-8.3944,0;3.951,10.3072,0;-7.0757,-4.766,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;-8.235,-9.5071,0;5.4101,9.1556,0;-5.5932,-5.8874,0;2.6946,5.5909,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-7.0623,-12.8423,0;6.4943,5.7905,0;-4.4402,-9.2294,0;3.7985,2.2323,0;-9.6513,-12.6867,0;2.5912,.7997,0;-5.6263,-10.6796,0;7.9869,7.9145,0;-2.9915,-7.0752,0;5.2786,4.365,0;6.6283,9.5719,0;-1.917,-5.2944,0;-10.0834,-7.4612,0;3.6164,11.2495,0;-7.4296,-3.8307,0;.8886,7.6743,0;-4.3838,-5.4461,0;1.2132,2.441,0;-7.0282,-9.0587,0;3.9103,6.0144,0;-1.6245,-4.0425,0;-1.5657,-2.8801,0;-4.2863,-3.7153,0;-1.36,.5838,0;-2.6092,-1.9103,0;-3.9736,-2.3239,0;-.321,-.3833,0;-8.5208,-11.9052,0;5.061,6.7658,0;-5.8932,-8.2839,0;2.3595,3.1991,0;-9.5739,-10.9534,0;4.0335,7.7451,0;-6.9406,-7.3259,0;1.3262,4.1724,0;1.0376,.0273,0;-7.1684,-11.4747,0;6.4244,7.1604,0;-4.5382,-7.8613,0;3.7205,3.6018,0;-1.3597,1.4149,0;-9.5858,-10.1224,0;4.0435,8.5761,0;-6.9477,-6.4948,0;1.3314,5.0034,0;6.7628,8.5441,0;-4.2283,-6.4709,0;1.3597,1.4149,0;-6.8667,-10.0825,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-2.9148,-5.7988,0;-3.417,-5.301,0;-10.1905,-8.5741,0;-9.2574,-8.2147,0;3.4799,10.1398,0;4.4222,10.4745,0;-7.5433,-4.943,0;-6.608,-4.589,0;.7586,6.5638,0;1.6989,6.904,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-7.2269,-13.3144,0;6.3173,5.3229,0;-4.6075,-9.7006,0;3.6242,1.7637,0;-10.1422,-12.7817,0;2.9122,.4164,0;-5.2997,-11.0582,0;8.3034,7.5275,0;-2.6671,-7.4557,0;5.5974,3.9798,0;6.313,9.9599,0;-1.6651,-5.7264,0;-10.5773,-7.3836,0;3.1247,11.3402,0;-7.9231,-3.7502,0;.3963,7.7621,0;-1.933,-.978,0;
DuplicatesDB04618_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04618_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04618_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04618_p7.sdf