CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18392_t1 (7004)

Formula C₄₅H₅₀N₄O₁₈

MW 934.91

InChIKey XEACMYQBRVIPGA-HUCICURPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 119

Number_Heavy_Atoms 67

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 22

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 0.9

logP -3.8045

PSA 364.07

MR 236.453

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.25987

PM7_Total_Energy_ev -12261.83532

PM7_Electronic_Energy_ev -160818.81336

PM7_Dipole_Debye 38.77332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.821

PM7_LUMO_Energy_ev 1.605

PM7_COSMO_Area_square_ang 749.59

PM7_COSMO_Volue_cubic_ang 1109.71

PM7_Electron_Affinity_ev -1.605

PM7_Ionization_Energy_ev 3.821

PM7_Energy_Gap_ev 5.426

PM7_Global_Hardness_ev 2.713

PM7_Global_Softness_ev 0.36859565057132326

PM7_Chemical_Potential_ev -1.108

PM7_Electronigativity_ev 1.108

PM7_Back_Donation_Energy_ev -0.67825

PM7_Electrophilicity_ev 0.2262558053814965

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[2-[(~{E})-[(5~{E})-3-[3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-5-[(~{E})-[(3~{E})-3-ethylidene-5-hydroxy-4-methyl-1~{H}-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1(c(c([nH]c1C=c2c(=CC)c(c([nH]2)O)C)C=c3c(c(c(=CC4=NC(=O)C(=C4C)C=C)[nH]3)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_SMILES C=CC1=C(C)C(=NC1=O)/C=c1/[nH]/c(=C/c2[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/[nH]c(c(/c2=CC)C)O)/c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/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/h7-8,13-15,32-39,44-47,49,52-58H,2,9-12H2,1,3-6H3,(H,60,61)(H,62,63)/p-2/fC45H50N4O18/q-2

InChI_3D 1S/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/h7-8,13-15,32-39,44-47,49,52-58H,2,9-12H2,1,3-6H3,(H,60,61)(H,62,63)/b20-7+,24-13+,27-14+,28-15+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1

AuxInfo 1/1/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:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOO-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;;;s9;d10;s9;s12;s10;d11;;;s5w13;w6s14;w9s17;s10d18;;;;;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s1;s2;s11;s12;s3;s4;s7w8;s25s41;s26s42;s5s7;s6s8;s13s16;d14s15;d15;s16;d23;d24;d25;d26;s27s35;s28s36;s23;s24;s29;s30;s31;s32;s33;s34;s25s35;s26s36;s17;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;s44;s44;s45;s45;s46;s47;s48;s51;s60;s61;s62;s63;s64;s65;/rC:;3.8157,-.8166,0;1.0015,0,0;2.9019,-.4067,0;-.3065,.9518,0;4.4849,-.0737,0;1.3133,.9518,0;3.007,.5893,0;-1.5084,3.2113,0;7.3849,1.5746,0;-2.0091,4.0786,0;7.071,.6235,0;-2.1794,2.47,0;6.0695,.6257,0;6.5771,2.1639,0;-2.9893,3.8727,0;.0749,3.9137,0;8.5481,2.8579,0;-1.9711,1.4919,0;5.4791,-.1814,0;-.514,3.1055,0;8.337,1.8804,0;6.7929,-4.1191,0;.0579,-5.6684,0;3.202,-3.0365,0;-.3487,-2.2765,0;5.0512,-4.2896,0;-.9253,-5.4854,0;5.3233,-5.2573,0;-1.9161,-5.6545,0;4.6229,-5.971,0;-2.5525,-4.8831,0;3.6531,-5.7269,0;-2.208,-3.9442,0;3.381,-4.7593,0;-1.2171,-3.7752,0;-.5888,-.8082,0;4.0221,-1.7951,0;-1.6013,4.9917,0;7.6561,-.1875,0;2.0284,-1.417,0;1.385,-1.2793,0;2.2648,1.2595,0;2.6152,-2.2267,0;.5182,-1.7779,0;.5008,1.5426,0;3.9901,.7958,0;-3.0947,2.8737,0;5.7631,1.5825,0;6.5821,3.1639,0;-3.7315,4.5429,0;7.2061,-3.2084,0;.7079,-4.9085,0;4.1967,-2.9331,0;-1.2139,-1.7752,0;4.0787,-4.0357,0;-.5707,-4.5449,0;7.3749,-4.9322,0;.391,-6.6113,0;6.3419,-6.6803,0;-3.4382,-6.5182,0;3.9044,-7.5667,0;-4.064,-4.0011,0;1.9119,-5.9026,0;-2.2,-2.1943,0;2.7942,-3.9495,0;-.3503,-3.2765,0;-.3292,4.2081,0;.479,3.6193,0;.3693,4.3178,0;8.1777,3.1937,0;9.0242,3.0108,0;-2.3425,1.1572,0;5.681,-.6388,0;-.3112,2.6484,0;8.7074,1.5447,0;5.0906,-3.7912,0;-.929,-5.9854,0;5.7741,-5.0408,0;-1.7482,-6.1255,0;5.0357,-6.2531,0;-2.8763,-5.264,0;3.6166,-6.2256,0;-2.7001,-3.8556,0;2.9309,-4.977,0;-1.3864,-3.3047,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.5329,-1.8983,0;4.1254,-2.2843,0;4.5114,-1.6919,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;7.2505,-.48,0;8.0616,.105,0;7.9486,-.593,0;2.4333,-1.1236,0;1.6236,-1.7104,0;1.6343,-1.7127,0;1.1357,-.8459,0;2.3694,1.7484,0;2.2104,-2.5201,0;3.0201,-1.9333,0;.2688,-1.3445,0;.7675,-2.2113,0;.5,2.0426,0;4.1955,1.2517,0;-3.5273,2.623,0;-3.6269,5.0318,0;6.8395,-6.6315,0;-3.4419,-7.0182,0;4.1966,-7.9725,0;-4.4982,-4.2492,0;1.7067,-6.3585,0;-2.6319,-1.9423,0;

Duplicates ChEBI18392_t1;ChEBI58471_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.sdf

Formula	C₄₅H₅₀N₄O₁₈
MW	934.91
InChIKey	XEACMYQBRVIPGA-HUCICURPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	119
Number_Heavy_Atoms	67
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	22
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	0.9
logP	-3.8045
PSA	364.07
MR	236.453
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.25987
PM7_Total_Energy_ev	-12261.83532
PM7_Electronic_Energy_ev	-160818.81336
PM7_Dipole_Debye	38.77332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.821
PM7_LUMO_Energy_ev	1.605
PM7_COSMO_Area_square_ang	749.59
PM7_COSMO_Volue_cubic_ang	1109.71
PM7_Electron_Affinity_ev	-1.605
PM7_Ionization_Energy_ev	3.821
PM7_Energy_Gap_ev	5.426
PM7_Global_Hardness_ev	2.713
PM7_Global_Softness_ev	0.36859565057132326
PM7_Chemical_Potential_ev	-1.108
PM7_Electronigativity_ev	1.108
PM7_Back_Donation_Energy_ev	-0.67825
PM7_Electrophilicity_ev	0.2262558053814965
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[2-[(~{E})-[(5~{E})-3-[3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-2-ylidene]methyl]-5-[(~{E})-[(3~{E})-3-ethylidene-5-hydroxy-4-methyl-1~{H}-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1(c(c([nH]c1C=c2c(=CC)c(c([nH]2)O)C)C=c3c(c(c(=CC4=NC(=O)C(=C4C)C=C)[nH]3)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_SMILES	C=CC1=C(C)C(=NC1=O)/C=c1/[nH]/c(=C/c2[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/[nH]c(c(/c2=CC)C)O)/c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/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/h7-8,13-15,32-39,44-47,49,52-58H,2,9-12H2,1,3-6H3,(H,60,61)(H,62,63)/p-2/fC45H50N4O18/q-2
InChI_3D	1S/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/h7-8,13-15,32-39,44-47,49,52-58H,2,9-12H2,1,3-6H3,(H,60,61)(H,62,63)/b20-7+,24-13+,27-14+,28-15+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
AuxInfo	1/1/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:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOO-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;;;s9;d10;s9;s12;s10;d11;;;s5w13;w6s14;w9s17;s10d18;;;;;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s1;s2;s11;s12;s3;s4;s7w8;s25s41;s26s42;s5s7;s6s8;s13s16;d14s15;d15;s16;d23;d24;d25;d26;s27s35;s28s36;s23;s24;s29;s30;s31;s32;s33;s34;s25s35;s26s36;s17;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;s44;s44;s45;s45;s46;s47;s48;s51;s60;s61;s62;s63;s64;s65;/rC:;3.8157,-.8166,0;1.0015,0,0;2.9019,-.4067,0;-.3065,.9518,0;4.4849,-.0737,0;1.3133,.9518,0;3.007,.5893,0;-1.5084,3.2113,0;7.3849,1.5746,0;-2.0091,4.0786,0;7.071,.6235,0;-2.1794,2.47,0;6.0695,.6257,0;6.5771,2.1639,0;-2.9893,3.8727,0;.0749,3.9137,0;8.5481,2.8579,0;-1.9711,1.4919,0;5.4791,-.1814,0;-.514,3.1055,0;8.337,1.8804,0;6.7929,-4.1191,0;.0579,-5.6684,0;3.202,-3.0365,0;-.3487,-2.2765,0;5.0512,-4.2896,0;-.9253,-5.4854,0;5.3233,-5.2573,0;-1.9161,-5.6545,0;4.6229,-5.971,0;-2.5525,-4.8831,0;3.6531,-5.7269,0;-2.208,-3.9442,0;3.381,-4.7593,0;-1.2171,-3.7752,0;-.5888,-.8082,0;4.0221,-1.7951,0;-1.6013,4.9917,0;7.6561,-.1875,0;2.0284,-1.417,0;1.385,-1.2793,0;2.2648,1.2595,0;2.6152,-2.2267,0;.5182,-1.7779,0;.5008,1.5426,0;3.9901,.7958,0;-3.0947,2.8737,0;5.7631,1.5825,0;6.5821,3.1639,0;-3.7315,4.5429,0;7.2061,-3.2084,0;.7079,-4.9085,0;4.1967,-2.9331,0;-1.2139,-1.7752,0;4.0787,-4.0357,0;-.5707,-4.5449,0;7.3749,-4.9322,0;.391,-6.6113,0;6.3419,-6.6803,0;-3.4382,-6.5182,0;3.9044,-7.5667,0;-4.064,-4.0011,0;1.9119,-5.9026,0;-2.2,-2.1943,0;2.7942,-3.9495,0;-.3503,-3.2765,0;-.3292,4.2081,0;.479,3.6193,0;.3693,4.3178,0;8.1777,3.1937,0;9.0242,3.0108,0;-2.3425,1.1572,0;5.681,-.6388,0;-.3112,2.6484,0;8.7074,1.5447,0;5.0906,-3.7912,0;-.929,-5.9854,0;5.7741,-5.0408,0;-1.7482,-6.1255,0;5.0357,-6.2531,0;-2.8763,-5.264,0;3.6166,-6.2256,0;-2.7001,-3.8556,0;2.9309,-4.977,0;-1.3864,-3.3047,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.5329,-1.8983,0;4.1254,-2.2843,0;4.5114,-1.6919,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;7.2505,-.48,0;8.0616,.105,0;7.9486,-.593,0;2.4333,-1.1236,0;1.6236,-1.7104,0;1.6343,-1.7127,0;1.1357,-.8459,0;2.3694,1.7484,0;2.2104,-2.5201,0;3.0201,-1.9333,0;.2688,-1.3445,0;.7675,-2.2113,0;.5,2.0426,0;4.1955,1.2517,0;-3.5273,2.623,0;-3.6269,5.0318,0;6.8395,-6.6315,0;-3.4419,-7.0182,0;4.1966,-7.9725,0;-4.4982,-4.2492,0;1.7067,-6.3585,0;-2.6319,-1.9423,0;
Duplicates	ChEBI18392_t1;ChEBI58471_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18392_t1.sdf