CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198042 (2540947)

Formula C₄₆H₆₄N₂O₁₃

MW 853.02

InChIKey DRTBWGMSUKIILW-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 127

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.46

logP 3.6958

PSA 223.31

MR 231.007

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.11891

PM7_Total_Energy_ev -10723.60343

PM7_Electronic_Energy_ev -129568.34078

PM7_Dipole_Debye 3.60425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 810.81

PM7_COSMO_Volue_cubic_ang 1095.9

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 2.823985969218522

OPENEYE_Name [3-[(2~{E},4~{E},6~{E})-7-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{R},2~{S},3~{E},5~{E})-2-methoxy-1,3-dimethyl-7-[[(2~{S})-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanoyl]amino]hepta-3,5-dienyl]tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxo-4-pyridyl] acetate

SMILES c1cn(c(=O)c(c1OC(=O)C)C(=O)C(=CC=CC=CC2C(C(C(O2)C(C)C(C(=CC=CCNC(=O)C(C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O)CC)C)OC)O)O)C)C

Canonical_SMILES C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(/C(=O)c2c(ccn(c2=O)C)OC(=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O

InChI 1/C46H64N2O13/c1-11-13-15-23-34-45(7,8)41(53)42(54)46(57,61-34)31(12-2)43(55)47-25-19-18-21-28(4)39(58-10)29(5)40-38(52)37(51)33(60-40)22-17-14-16-20-27(3)36(50)35-32(59-30(6)49)24-26-48(9)44(35)56/h11,13-24,26,29,31,33-34,37-42,51-54,57H,12,25H2,1-10H3,(H,47,55)/f/h47H

InChI_3D 1S/C46H64N2O13/c1-11-13-15-23-34-45(7,8)41(53)42(54)46(57,61-34)31(12-2)43(55)47-25-19-18-21-28(4)39(58-10)29(5)40-38(52)37(51)33(60-40)22-17-14-16-20-27(3)36(50)35-32(59-30(6)49)24-26-48(9)44(35)56/h11,13-24,26,29,31,33-34,37-42,51-54,57H,12,25H2,1-10H3,(H,47,55)/b13-11-,16-14+,19-18+,22-17+,23-15+,27-20+,28-21+/t29-,31-,33-,34+,37+,38+,39-,40+,41+,42-,46-/m1/s1

AuxInfo 1/1/N:32,38,33,34,39,35,36,37,40,41,16,43,10,6,9,7,8,11,17,12,13,14,15,1,42,2,19,20,46,22,45,4,23,24,3,18,25,26,44,29,27,28,21,5,30,31,48,47,52,50,55,56,57,58,51,49,59,61,60,53,54/E:(7,8)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;w6;s6;;s9;;s7;s11;w8;w9;w10;w11;s3;w12s18;w13;;;s14;s15;s23;s25;;s27;s26;s24s27;s28;s16;s19;s20;s22;s30;s30;;;;;s17;s38;s20;s21s31s43;s29s39s44;s2s5s40;s21s42;d5;d18;d21;d22;s23s29;s24s31;s25;s26;s27;s28;s31;s4s22;s41s44;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s46;s48;s55;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;4.9777,-1.8835,0;4.1124,-1.3822,0;5.8444,-1.3847,0;21.5007,-1.6349,0;22.3143,-1.0535,0;13.3934,-1.4681,0;4.1138,-.3822,0;12.4806,-1.0596,0;6.7097,-1.886,0;21.5975,-2.6302,0;22.2176,-.0582,0;14.2035,-.8818,0;2.3818,-.3797,0;3.2485,.119,0;12.378,-.0649,0;16.8392,-1.1126,0;-.866,-2.25,0;8.2265,-1.0132,0;20.7839,-3.2117,0;8.6301,-1.9281,0;9.6262,-1.8242,0;19.2215,-3.9663,0;18.784,-3.0671,0;9.8376,-.8452,0;20.2186,-4.0428,0;19.3493,-2.2359,0;21.3072,.3557,0;3.25,1.119,0;13.1881,.5214,0;-1.7321,-1.75,0;21.8138,-4.7624,0;19.7853,-5.7384,0;18.5689,.3045,0;9.6397,1.1606,0;0,3.0104,0;12.2822,2.1692,0;15.1163,-1.2903,0;18.1604,-.6083,0;11.4652,.3436,0;17.7519,-1.5211,0;10.5525,.7521,0;0,2.0104,0;16.029,-1.6988,0;1.735,2.0001,0;2.3803,-1.3797,0;16.7366,-.1179,0;-.866,-3.25,0;8.9682,-.3419,0;20.3521,-2.304,0;8.991,-3.6405,0;10.6204,-1.9312,0;19.3212,-4.9613,0;17.3662,-4.0929,0;19.5912,-1.2656,0;0,-1.75,0;11.8737,1.2564,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.9769,-2.3835,0;3.679,-1.6316,0;5.8451,-.8847,0;21.0456,-1.428,0;22.7695,-1.2604,0;13.4447,-1.9654,0;4.5472,-.1328,0;12.0755,-1.3527,0;6.709,-2.386,0;22.0526,-2.8372,0;22.6244,.2325,0;14.1522,-.3845,0;7.9324,-.6088,0;21.1415,-3.5611,0;8.1541,-2.0813,0;9.6253,-2.3242,0;18.7404,-4.1027,0;18.4253,-2.7187,0;10.3127,-1.001,0;21.5142,.8109,0;21.1003,-.0995,0;20.8521,.5626,0;3.75,1.1183,0;2.75,1.1198,0;3.2507,1.619,0;13.4812,.1163,0;12.895,.9264,0;13.5932,.8145,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;22.0194,-4.3066,0;21.6082,-5.2182,0;22.2696,-4.968,0;20.2698,-5.8622,0;19.3009,-5.6146,0;19.6615,-6.2228,0;19.0253,.1002,0;18.1125,.5087,0;18.7732,.7609,0;9.4354,.7042,0;9.8439,1.617,0;9.1833,1.3648,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;12.7386,1.9649,0;11.8258,2.3734,0;12.4864,2.6255,0;15.3205,-.8339,0;14.912,-1.7467,0;18.6168,-.8125,0;17.7041,-.404,0;11.261,-.1128,0;17.5477,-1.9774,0;10.7567,1.2085,0;16.0804,-2.1962,0;8.6188,-3.9744,0;10.8227,-2.3885,0;18.9152,-5.2533,0;16.9098,-3.8887,0;20.0718,-1.1278,0;

Duplicates CHEMBL5198042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.sdf

Formula	C₄₆H₆₄N₂O₁₃
MW	853.02
InChIKey	DRTBWGMSUKIILW-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	127
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.46
logP	3.6958
PSA	223.31
MR	231.007
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.11891
PM7_Total_Energy_ev	-10723.60343
PM7_Electronic_Energy_ev	-129568.34078
PM7_Dipole_Debye	3.60425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	810.81
PM7_COSMO_Volue_cubic_ang	1095.9
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	2.823985969218522
OPENEYE_Name	[3-[(2~{E},4~{E},6~{E})-7-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{R},2~{S},3~{E},5~{E})-2-methoxy-1,3-dimethyl-7-[[(2~{S})-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanoyl]amino]hepta-3,5-dienyl]tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxo-4-pyridyl] acetate
SMILES	c1cn(c(=O)c(c1OC(=O)C)C(=O)C(=CC=CC=CC2C(C(C(O2)C(C)C(C(=CC=CCNC(=O)C(C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O)CC)C)OC)O)O)C)C
Canonical_SMILES	C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(/C(=O)c2c(ccn(c2=O)C)OC(=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O
InChI	1/C46H64N2O13/c1-11-13-15-23-34-45(7,8)41(53)42(54)46(57,61-34)31(12-2)43(55)47-25-19-18-21-28(4)39(58-10)29(5)40-38(52)37(51)33(60-40)22-17-14-16-20-27(3)36(50)35-32(59-30(6)49)24-26-48(9)44(35)56/h11,13-24,26,29,31,33-34,37-42,51-54,57H,12,25H2,1-10H3,(H,47,55)/f/h47H
InChI_3D	1S/C46H64N2O13/c1-11-13-15-23-34-45(7,8)41(53)42(54)46(57,61-34)31(12-2)43(55)47-25-19-18-21-28(4)39(58-10)29(5)40-38(52)37(51)33(60-40)22-17-14-16-20-27(3)36(50)35-32(59-30(6)49)24-26-48(9)44(35)56/h11,13-24,26,29,31,33-34,37-42,51-54,57H,12,25H2,1-10H3,(H,47,55)/b13-11-,16-14+,19-18+,22-17+,23-15+,27-20+,28-21+/t29-,31-,33-,34+,37+,38+,39-,40+,41+,42-,46-/m1/s1
AuxInfo	1/1/N:32,38,33,34,39,35,36,37,40,41,16,43,10,6,9,7,8,11,17,12,13,14,15,1,42,2,19,20,46,22,45,4,23,24,3,18,25,26,44,29,27,28,21,5,30,31,48,47,52,50,55,56,57,58,51,49,59,61,60,53,54/E:(7,8)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;w6;s6;;s9;;s7;s11;w8;w9;w10;w11;s3;w12s18;w13;;;s14;s15;s23;s25;;s27;s26;s24s27;s28;s16;s19;s20;s22;s30;s30;;;;;s17;s38;s20;s21s31s43;s29s39s44;s2s5s40;s21s42;d5;d18;d21;d22;s23s29;s24s31;s25;s26;s27;s28;s31;s4s22;s41s44;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s46;s48;s55;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;4.9777,-1.8835,0;4.1124,-1.3822,0;5.8444,-1.3847,0;21.5007,-1.6349,0;22.3143,-1.0535,0;13.3934,-1.4681,0;4.1138,-.3822,0;12.4806,-1.0596,0;6.7097,-1.886,0;21.5975,-2.6302,0;22.2176,-.0582,0;14.2035,-.8818,0;2.3818,-.3797,0;3.2485,.119,0;12.378,-.0649,0;16.8392,-1.1126,0;-.866,-2.25,0;8.2265,-1.0132,0;20.7839,-3.2117,0;8.6301,-1.9281,0;9.6262,-1.8242,0;19.2215,-3.9663,0;18.784,-3.0671,0;9.8376,-.8452,0;20.2186,-4.0428,0;19.3493,-2.2359,0;21.3072,.3557,0;3.25,1.119,0;13.1881,.5214,0;-1.7321,-1.75,0;21.8138,-4.7624,0;19.7853,-5.7384,0;18.5689,.3045,0;9.6397,1.1606,0;0,3.0104,0;12.2822,2.1692,0;15.1163,-1.2903,0;18.1604,-.6083,0;11.4652,.3436,0;17.7519,-1.5211,0;10.5525,.7521,0;0,2.0104,0;16.029,-1.6988,0;1.735,2.0001,0;2.3803,-1.3797,0;16.7366,-.1179,0;-.866,-3.25,0;8.9682,-.3419,0;20.3521,-2.304,0;8.991,-3.6405,0;10.6204,-1.9312,0;19.3212,-4.9613,0;17.3662,-4.0929,0;19.5912,-1.2656,0;0,-1.75,0;11.8737,1.2564,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.9769,-2.3835,0;3.679,-1.6316,0;5.8451,-.8847,0;21.0456,-1.428,0;22.7695,-1.2604,0;13.4447,-1.9654,0;4.5472,-.1328,0;12.0755,-1.3527,0;6.709,-2.386,0;22.0526,-2.8372,0;22.6244,.2325,0;14.1522,-.3845,0;7.9324,-.6088,0;21.1415,-3.5611,0;8.1541,-2.0813,0;9.6253,-2.3242,0;18.7404,-4.1027,0;18.4253,-2.7187,0;10.3127,-1.001,0;21.5142,.8109,0;21.1003,-.0995,0;20.8521,.5626,0;3.75,1.1183,0;2.75,1.1198,0;3.2507,1.619,0;13.4812,.1163,0;12.895,.9264,0;13.5932,.8145,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;22.0194,-4.3066,0;21.6082,-5.2182,0;22.2696,-4.968,0;20.2698,-5.8622,0;19.3009,-5.6146,0;19.6615,-6.2228,0;19.0253,.1002,0;18.1125,.5087,0;18.7732,.7609,0;9.4354,.7042,0;9.8439,1.617,0;9.1833,1.3648,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;12.7386,1.9649,0;11.8258,2.3734,0;12.4864,2.6255,0;15.3205,-.8339,0;14.912,-1.7467,0;18.6168,-.8125,0;17.7041,-.404,0;11.261,-.1128,0;17.5477,-1.9774,0;10.7567,1.2085,0;16.0804,-2.1962,0;8.6188,-3.9744,0;10.8227,-2.3885,0;18.9152,-5.2533,0;16.9098,-3.8887,0;20.0718,-1.1278,0;
Duplicates	CHEMBL5198042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198042.sdf