CompChem-Database: details for selected entry

DB01890 (2128)

FormulaC42H75N3O15
MW862.07
InChIKeyOJSUWTDDXLCUFR-MYFIFYGHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms60
Number_Rings4
Number_Bonds138
Rotat_Bonds37
Unbranched_Chain4
Chiral_Centers18
ONatoms18
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors15
Lipinski_HB_Donors14
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP-1.21
logP-2.1119
PSA321.27
MR218.073
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-756.60715
PM7_Total_Energy_ev-11163.21742
PM7_Electronic_Energy_ev-141239.89476
PM7_Dipole_Debye3.82321
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.316
PM7_LUMO_Energy_ev0.81
PM7_COSMO_Area_square_ang790.88
PM7_COSMO_Volue_cubic_ang1044.75
PM7_Electron_Affinity_ev-0.81
PM7_Ionization_Energy_ev9.316
PM7_Energy_Gap_ev10.126
PM7_Global_Hardness_ev5.063
PM7_Global_Softness_ev0.19751135690302193
PM7_Chemical_Potential_ev-4.253
PM7_Electronigativity_ev4.253
PM7_Back_Donation_Energy_ev-1.26575
PM7_Electrophilicity_ev1.7862936006320362
OPENEYE_Name(2~{R},3~{S},4~{R},5~{R})-~{N}-[3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide
SMILESC(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O
Canonical_SMILESOC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCCN(C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
InChI1/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/f/h43-44H
InChI_3D1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
AuxInfo1/1/N:23,21,22,26,27,25,4,5,7,6,24,8,9,28,29,30,31,10,11,32,33,36,12,17,13,16,14,15,37,38,18,1,41,42,39,40,34,35,2,3,19,20,43,44,45,51,52,49,55,56,50,46,59,60,57,58,53,54,47,48/E:(4,5)(14,15)(16,17)(20,21)(29,30)(33,34)(35,36)(37,38)(39,40)(43,44)(46,47)(49,50)(53,54)(55,56)(57,58)(59,60)/gE:(1,2)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s8;;;s4s10;s5;s6s13;s11s13;s7;s8s10;s11;s9s12s15;s14s16s18;s19;s20;;s1;s24;;;s26;s27;s26;s27;;;s2;s3;s16s23s25;s32;s33;s34;s35;s37s39;s38s40;s2s28;s3s29;s1s30s31;d1;d2;d3;s17;s18;s32;s33;s34;s35;s37;s38;s39;s40;s41;s42;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:6.3847,6.2994,0;1.6824,7.9991,0;9.0915,10.8462,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.328,7.9637,0;7.7381,8.5728,0;3.3875,8.3037,0;8.5027,9.2173,0;5.2684,7.6238,0;6.9735,7.9283,0;-3.0198,9.6988,0;12.9146,14.0687,0;.742,8.339,0;9.8561,11.4907,0;4.0908,4.366,0;-2.0794,9.3588,0;12.1499,13.4242,0;-.1985,8.679,0;10.6207,12.1352,0;-1.1389,9.0189,0;11.3853,12.7797,0;2.4471,8.6436,0;9.2673,9.8618,0;6.2089,7.2839,0;7.3251,5.9595,0;1.8583,7.0147,0;8.151,11.1862,0;-.5953,-1.6456,0;2.3515,4.366,0;-3.9603,10.0387,0;13.6792,14.7131,0;.4021,7.3986,0;9.2116,12.2553,0;-1.7394,10.2993,0;12.7944,12.6596,0;.1415,9.6194,0;11.2652,11.3706,0;-1.4788,8.0784,0;10.7408,13.5443,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;4.4979,8.4339,0;4.158,7.4935,0;8.0603,8.1905,0;7.4158,8.9551,0;3.2175,7.8334,0;3.5575,8.7739,0;8.1805,9.5996,0;8.825,8.835,0;5.4384,8.094,0;5.0984,7.1536,0;7.2957,7.546,0;6.6512,8.3107,0;-3.1898,9.2285,0;-2.8498,10.169,0;12.5923,14.451,0;13.2368,13.6864,0;.912,8.8093,0;10.1783,11.1084,0;3.7085,4.0437,0;-2.2493,8.8886,0;11.8277,13.8065,0;-.3684,8.2087,0;10.2985,12.5175,0;-.9689,9.4891,0;11.7076,12.3974,0;2.3591,9.1358,0;9.7375,9.6918,0;-1.0876,-1.7334,0;1.859,4.28,0;-4.3426,9.7165,0;13.5913,15.2054,0;.7243,7.0163,0;8.7194,12.1674,0;-2.0617,10.6816,0;13.2866,12.7475,0;.6337,9.7073,0;11.0952,10.9004,0;-1.971,7.9905,0;10.9108,14.0145,0;
DuplicatesDB01890
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01890.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01890.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01890.sdf