CompChem-Database: details for selected entry

DB04210_s0_p0_t0 (4518)

FormulaC50H72N10O20
MW1133.17
InChIKeyWWGXKLSKKKQRMN-KPBOYRJQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms80
Number_Rings7
Number_Bonds160
Rotat_Bonds36
Unbranched_Chain4
Chiral_Centers10
ONatoms30
HB_Donor12
HB_Acceptor16
OpenEye_HB_Donors12
OpenEye_HB_Acceptors22
Lipinski_HB_Donors12
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-7.2
logP-2.4972
PSA427.44
MR291.721
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-564.30394
PM7_Total_Energy_ev-14872.09152
PM7_Electronic_Energy_ev-233522.24334
PM7_Dipole_Debye12.64135
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.443
PM7_LUMO_Energy_ev-1.876
PM7_COSMO_Area_square_ang835.15
PM7_COSMO_Volue_cubic_ang1340.64
PM7_Electron_Affinity_ev1.876
PM7_Ionization_Energy_ev7.443
PM7_Energy_Gap_ev5.567
PM7_Global_Hardness_ev2.7835
PM7_Global_Softness_ev0.35925992455541583
PM7_Chemical_Potential_ev-4.6595
PM7_Electronigativity_ev4.6595
PM7_Back_Donation_Energy_ev-0.695875
PM7_Electrophilicity_ev3.8999353781210706
OPENEYE_Name3-nitro-~{N}-[3-[4-[3-[[2-[3-[4-[3-[[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propyl]piperazin-1-yl]propyl]-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide
SMILESc1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNc4c(c(=O)c4=O)NCCCN5CCN(CC5)CCCNC(=O)c6cc(cc(c6)OC7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-]
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)NCCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)[N](=O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/f/h53-54H
InChI_3D1S/C50H74N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)(H,73,74)(H,75,76)/t35-,36-,39-,40+,43+,44+,45+,46-,49-,50+/m1/s1
AuxInfo1/1/N:39,40,41,42,47,48,49,50,43,44,45,46,19,20,21,22,23,24,25,26,1,2,3,4,5,6,37,38,7,8,9,10,11,12,33,34,13,14,29,30,15,16,27,28,31,32,17,18,35,36,55,56,57,58,51,52,53,54,59,60,77,78,73,74,63,64,71,72,75,76,65,66,61,67,62,68,79,80,69,70/E:(1,2)(3,4)(5,6)(7,8)(9,10)(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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74,75,76)(77,78)(79,80)/gE:(1,2)/F:m/E:m/CRV:59.5,60.5/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;;d13;s13;s14s15;s7;s8;;;;;s19;s20;s21;s22;;;s27;s28;s27;s28;s29;s30;s31;s32;s33;s34;;;;;s39;s40;s41;s42;s39;s40;s41;s42;s19s20s43;s21s22s44;s23s24s45;s25s26s46;s13s47;s14s48;s17s49;s18s50;s9;s10;s59;s60;d15;d16;d17;d18;d59;d60;s33s35;s34s36;s27;s28;s29;s30;s31;s32;s37;s38;s11s35;s12s36;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s55;s56;s57;s58;s71;s72;s73;s74;s75;s76;s77;s78;/rC:.8667,7.5139,0;12.254,-6.8289,0;-.8684,7.5165,0;12.2566,-5.0937,0;.0013,9.0178,0;13.7579,-5.9634,0;.0014,7.0126,0;11.7528,-5.9635,0;.8711,8.5139,0;13.254,-6.8332,0;-.8729,8.5216,0;13.2618,-5.0893,0;.0014,-4.9976,0;-.2574,-5.9635,0;-.9646,-4.7388,0;-1.2234,-5.7047,0;.0014,6.0126,0;10.7528,-5.9635,0;;1.7348,0,0;4.7402,-5.9622,0;4.7402,-7.697,0;0,1.0051,0;1.7348,1.0051,0;5.7453,-5.9622,0;5.7453,-7.697,0;-4.2339,7.9266,0;12.6667,-1.7282,0;-4.581,8.8644,0;13.6046,-1.3811,0;-3.2492,7.7525,0;12.4926,-2.713,0;-3.9368,9.636,0;14.3762,-2.0254,0;-2.6049,8.5241,0;13.2643,-3.3572,0;-3.3488,11.2843,0;16.0245,-2.6133,0;.8674,-2.4976,0;2.2426,-6.8296,0;.8674,3.5126,0;8.2528,-6.8296,0;.8674,-1.4976,0;3.2426,-6.8296,0;.8674,2.5126,0;7.2528,-6.8296,0;.8674,-3.4976,0;1.2426,-6.8296,0;.8674,4.5126,0;9.2528,-6.8296,0;.8674,-.4976,0;4.2426,-6.8296,0;.8674,1.5126,0;6.2528,-6.8296,0;.8674,-4.4976,0;.2426,-6.8296,0;.8674,5.5126,0;10.2528,-6.8296,0;1.7385,9.0114,0;13.7515,-7.7007,0;1.7414,10.0114,0;14.7515,-7.7036,0;-1.4646,-3.8728,0;-2.0894,-6.2047,0;-.8647,5.5126,0;10.2528,-5.0975,0;2.6031,8.5089,0;13.249,-8.5653,0;-2.9455,9.4698,0;14.21,-3.0167,0;-4.2313,6.1766,0;10.9167,-1.7309,0;-6.0927,7.9827,0;12.7229,.1305,0;-2.3824,7.2538,0;11.9939,-3.5798,0;-3.0128,12.2262,0;16.9663,-2.9493,0;-1.7382,9.0229,0;13.763,-4.224,0;1.2994,7.2632,0;12.0034,-7.2615,0;-1.3011,7.2658,0;12.006,-4.6611,0;.0035,9.5178,0;14.2579,-5.9656,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.27,-5.792,0;4.8265,-5.4697,0;4.8265,-8.1894,0;4.27,-7.8671,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6575,-5.4699,0;6.2144,-5.7893,0;6.2144,-7.8698,0;5.6575,-8.1892,0;-4.726,7.838,0;12.5782,-1.2361,0;-4.9037,9.2463,0;13.9865,-1.0584,0;-3.4199,7.2825,0;12.0227,-2.5422,0;-4.3709,9.8841,0;14.6243,-1.5912,0;-2.2834,8.1413,0;12.8814,-3.6788,0;-3.8198,11.4523,0;-2.8779,11.1163,0;16.1925,-2.1424,0;15.8565,-3.0843,0;1.3674,-2.4976,0;.3674,-2.4976,0;2.2426,-7.3296,0;2.2426,-6.3296,0;.3674,3.5126,0;1.3674,3.5126,0;8.2528,-6.3296,0;8.2528,-7.3296,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.2426,-6.3296,0;3.2426,-7.3296,0;1.3674,2.5126,0;.3674,2.5126,0;7.2528,-7.3296,0;7.2528,-6.3296,0;1.3674,-3.4976,0;.3674,-3.4976,0;1.2426,-7.3296,0;1.2426,-6.3296,0;.3674,4.5126,0;1.3674,4.5126,0;9.2528,-6.3296,0;9.2528,-7.3296,0;1.3004,-4.7476,0;-.0074,-7.2626,0;1.3004,5.7626,0;10.5028,-7.2626,0;-4.6639,5.9259,0;10.666,-1.2982,0;-6.5268,8.2308,0;12.971,.5646,0;-2.3816,6.7538,0;11.4939,-3.5805,0;-3.3367,12.6071,0;17.3473,-2.6255,0;
DuplicatesDB04210_s0_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t0.sdf