CompChem-Database: details for selected entry

ChEBI18392_t0 (7003)

FormulaC45H52N4O18
MW936.92
InChIKeySCJLWMXOOYZBTH-CBSQJKBCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds124
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers10
ONatoms22
HB_Donor12
HB_Acceptor14
OpenEye_HB_Donors12
OpenEye_HB_Acceptors14
Lipinski_HB_Donors12
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-0.12
logP-0.1096
PSA356.82
MR237.974
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-654.05903
PM7_Total_Energy_ev-12288.05176
PM7_Electronic_Energy_ev-170025.69828
PM7_Dipole_Debye8.12862
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.53
PM7_LUMO_Energy_ev-1.442
PM7_COSMO_Area_square_ang713.71
PM7_COSMO_Volue_cubic_ang1037.88
PM7_Electron_Affinity_ev1.442
PM7_Ionization_Energy_ev8.53
PM7_Energy_Gap_ev7.088
PM7_Global_Hardness_ev3.544
PM7_Global_Softness_ev0.28216704288939054
PM7_Chemical_Potential_ev-4.986
PM7_Electronigativity_ev4.986
PM7_Back_Donation_Energy_ev-0.886
PM7_Electrophilicity_ev3.5073639954853273
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[2-[[3-[3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(~{E})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methyl]-4-methyl-5-[(~{E})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILESc1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)CCC(=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C
Canonical_SMILESC=CC1=C(C)/C(=Cc2[nH]c(c(c2C)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)Cc2[nH]c(c(c2CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C)/C=C2/NC(=O)C(=C2C=C)C)/NC1=O
InChI1/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/f/h48-49,60,62H
InChI_3D1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
AuxInfo1/1/N:17,18,40,38,37,39,21,22,42,41,45,44,20,19,43,12,2,1,11,9,10,4,3,6,5,14,13,8,7,26,25,32,31,30,29,34,33,28,27,16,15,24,23,36,35,47,46,49,48,55,54,63,62,61,60,65,64,51,50,53,59,52,58,67,66,57,56/E:(60,61)(62,63)/F:17,18,40,38,37,39,21,22,42,41,45,44,20,19,43,12,2,1,11,9,10,4,3,6,5,14,13,8,7,26,25,32,31,30,29,34,33,28,27,16,15,24,23,36,35,47,46,49,48,55,54,63,62,61,60,65,64,51,50,59,53,58,52,67,66,57,56/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s12;s10;s11;;;s5w13;s6w14;s9d17;s10d18;;;;;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s1;s2;s11;s12;s3;s4;s7s8;s25s41;s26s42;s5s7;s6s8;s13s16;s14s15;d15;d16;d23;d24;d25;d26;s27s35;s28s36;s23;s24;s29;s30;s31;s32;s33;s34;s25s35;s26s36;s17;s17;s18;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s58;s59;s60;s61;s62;s63;s64;s65;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.0943,2.8735,0;7.5208,-1.3551,0;-2.9904,3.8696,0;7.6237,-.3589,0;-2.1794,2.47,0;6.709,.049,0;6.5426,-1.5622,0;-2.0114,4.081,0;-3.9571,1.3717,0;9.2152,-1.7144,0;-1.9711,1.4919,0;6.5006,1.0271,0;-3.9592,2.3717,0;8.2643,-2.0239,0;1.0027,-5.3575,0;3.5268,7.8765,0;2.7619,-2.4292,0;1.7677,4.9481,0;1.9746,-5.593,0;2.555,8.1119,0;2.8095,-6.1528,0;1.7201,8.6718,0;3.7058,-5.7094,0;.8237,8.2283,0;3.7758,-4.7118,0;.7538,7.2307,0;2.9409,-4.152,0;1.5887,6.6709,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.7349,4.5372,0;8.4894,.1416,0;1.5883,-.8097,0;2.9413,3.3287,0;2.2648,1.2595,0;2.1751,-1.6195,0;2.3545,4.1384,0;.5008,1.5426,0;4.0288,.9764,0;-1.508,3.2116,0;6.0378,-.6985,0;6.1379,-2.4767,0;-1.6067,4.9955,0;.7207,-4.3981,0;3.8089,6.9171,0;3.7566,-2.3258,0;.773,4.8448,0;2.0361,-4.5897,0;2.4935,7.1087,0;.3129,-6.0815,0;4.2167,8.6004,0;3.8447,-7.5638,0;.6849,10.0827,0;5.4459,-5.5234,0;-.9164,8.0423,0;4.4847,-3.1118,0;.0448,5.6308,0;2.3541,-3.3422,0;2.1755,5.8612,0;-3.5235,1.1226,0;-4.3896,1.1207,0;9.3189,-1.2253,0;9.5869,-2.0488,0;-2.3425,1.1572,0;6.8721,1.3618,0;-4.3928,2.6207,0;8.1606,-2.513,0;1.7734,-6.0507,0;2.7562,8.5697,0;2.4635,-6.5138,0;2.0661,9.0327,0;3.8454,-6.1895,0;.6841,8.7085,0;4.261,-4.8324,0;.2686,7.3513,0;3.288,-3.792,0;1.2416,6.311,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;8.7397,-.2913,0;8.2392,.5745,0;8.9223,.3919,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.5364,3.0353,0;3.3461,3.6221,0;2.1109,1.7352,0;2.4186,.7837,0;1.7703,-1.9129,0;2.58,-1.326,0;2.7593,4.4318,0;1.9496,3.845,0;.5,2.0426,0;4.0295,.4764,0;-1.0108,3.159,0;5.5404,-.6479,0;-.1731,-5.9637,0;4.7026,8.4827,0;3.6435,-8.0215,0;.8861,10.5405,0;5.7405,-5.9274,0;-1.211,8.4463,0;4.9819,-3.0587,0;-.4523,5.5777,0;
DuplicatesChEBI18392_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t0.sdf