CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197472 (2540345)

Formula C₄₇H₆₆N₂O₁₂

MW 851.04

InChIKey NUHUXPZJUGHJGR-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 129

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.22

logP 4.3353

PSA 206.24

MR 235.14

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.46469

PM7_Total_Energy_ev -10577.31746

PM7_Electronic_Energy_ev -128196.7285

PM7_Dipole_Debye 6.84516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 840.85

PM7_COSMO_Volue_cubic_ang 1094.15

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.6454850006396318

OPENEYE_Name (2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(2~{S},3~{S},4~{R},5~{R})-5-[(1~{E},3~{E},5~{E})-7-(4-allyloxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-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]butanamide

SMILES c1cn(c(=O)c(c1OCC=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=CCOc1ccn(c(=O)c1C(=O)/C(=C/C=C/C=C/[C@H]1O[C@H]([C@H]([C@H]1O)O)[C@@H]([C@@H](/C(=C/C=C/CNC(=O)[C@H]([C@@]1(O)O[C@@H](/C=C/C=CC)C([C@H]([C@H]1O)O)(C)C)CC)/C)OC)C)/C)C

InChI 1/C47H66N2O12/c1-11-14-16-24-35-46(7,8)42(53)43(54)47(57,61-35)32(13-3)44(55)48-26-20-19-22-30(5)40(58-10)31(6)41-39(52)38(51)34(60-41)23-18-15-17-21-29(4)37(50)36-33(59-28-12-2)25-27-49(9)45(36)56/h11-12,14-25,27,31-32,34-35,38-43,51-54,57H,2,13,26,28H2,1,3-10H3,(H,48,55)/f/h48H

InChI_3D 1S/C47H66N2O12/c1-11-14-16-24-35-46(7,8)42(53)43(54)47(57,61-35)32(13-3)44(55)48-26-20-19-22-30(5)40(58-10)31(6)41-39(52)38(51)34(60-41)23-18-15-17-21-29(4)37(50)36-33(59-28-12-2)25-27-49(9)45(36)56/h11-12,14-25,27,31-32,34-35,38-43,51-54,57H,2,13,26,28H2,1,3-10H3,(H,48,55)/b14-11-,17-15+,20-19+,23-18+,24-16+,29-21+,30-22+/t31-,32-,34-,35+,38+,39+,40-,41+,42+,43-,47-/m1/s1

AuxInfo 1/1/N:33,6,38,34,35,39,36,37,40,41,18,17,44,11,7,10,8,9,12,19,13,14,15,16,1,42,2,43,21,22,47,46,4,24,25,3,20,26,27,45,30,28,29,23,5,31,32,49,48,51,55,56,57,58,52,50,59,61,60,53,54/E:(7,8)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;w7;s7;;s10;;s8;s12;w9;w10;d6;w11;w12;s3;w13s20;w14;;s15;s16;s24;s26;;s28;s27;s25s28;s29;s18;s21;s22;s31;s31;;;;;s19;s17;s38;s22;s23s32s44;s30s39s45;s2s5s40;s23s42;d5;d20;d23;s24s30;s25s32;s26;s27;s28;s29;s32;s4s43;s41s45;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;s30;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;s44;s45;s46;s47;s49;s55;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-1.7321,-3,0;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;-1.7321,-2,0;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;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;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;-.866,-1.5,0;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;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,-1,0;11.8737,1.2564,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.1651,-3.25,0;-1.299,-3.25,0;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;-2.1651,-1.75,0;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;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;-.616,-1.933,0;-1.116,-1.067,0;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 CHEMBL5197472

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.sdf

Formula	C₄₇H₆₆N₂O₁₂
MW	851.04
InChIKey	NUHUXPZJUGHJGR-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	129
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.22
logP	4.3353
PSA	206.24
MR	235.14
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.46469
PM7_Total_Energy_ev	-10577.31746
PM7_Electronic_Energy_ev	-128196.7285
PM7_Dipole_Debye	6.84516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	840.85
PM7_COSMO_Volue_cubic_ang	1094.15
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.6454850006396318
OPENEYE_Name	(2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(2~{S},3~{S},4~{R},5~{R})-5-[(1~{E},3~{E},5~{E})-7-(4-allyloxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-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]butanamide
SMILES	c1cn(c(=O)c(c1OCC=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=CCOc1ccn(c(=O)c1C(=O)/C(=C/C=C/C=C/[C@H]1O[C@H]([C@H]([C@H]1O)O)[C@@H]([C@@H](/C(=C/C=C/CNC(=O)[C@H]([C@@]1(O)O[C@@H](/C=C/C=CC)C([C@H]([C@H]1O)O)(C)C)CC)/C)OC)C)/C)C
InChI	1/C47H66N2O12/c1-11-14-16-24-35-46(7,8)42(53)43(54)47(57,61-35)32(13-3)44(55)48-26-20-19-22-30(5)40(58-10)31(6)41-39(52)38(51)34(60-41)23-18-15-17-21-29(4)37(50)36-33(59-28-12-2)25-27-49(9)45(36)56/h11-12,14-25,27,31-32,34-35,38-43,51-54,57H,2,13,26,28H2,1,3-10H3,(H,48,55)/f/h48H
InChI_3D	1S/C47H66N2O12/c1-11-14-16-24-35-46(7,8)42(53)43(54)47(57,61-35)32(13-3)44(55)48-26-20-19-22-30(5)40(58-10)31(6)41-39(52)38(51)34(60-41)23-18-15-17-21-29(4)37(50)36-33(59-28-12-2)25-27-49(9)45(36)56/h11-12,14-25,27,31-32,34-35,38-43,51-54,57H,2,13,26,28H2,1,3-10H3,(H,48,55)/b14-11-,17-15+,20-19+,23-18+,24-16+,29-21+,30-22+/t31-,32-,34-,35+,38+,39+,40-,41+,42+,43-,47-/m1/s1
AuxInfo	1/1/N:33,6,38,34,35,39,36,37,40,41,18,17,44,11,7,10,8,9,12,19,13,14,15,16,1,42,2,43,21,22,47,46,4,24,25,3,20,26,27,45,30,28,29,23,5,31,32,49,48,51,55,56,57,58,52,50,59,61,60,53,54/E:(7,8)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;w7;s7;;s10;;s8;s12;w9;w10;d6;w11;w12;s3;w13s20;w14;;s15;s16;s24;s26;;s28;s27;s25s28;s29;s18;s21;s22;s31;s31;;;;;s19;s17;s38;s22;s23s32s44;s30s39s45;s2s5s40;s23s42;d5;d20;d23;s24s30;s25s32;s26;s27;s28;s29;s32;s4s43;s41s45;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;s30;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;s44;s45;s46;s47;s49;s55;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-1.7321,-3,0;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;-1.7321,-2,0;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;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;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;-.866,-1.5,0;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;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,-1,0;11.8737,1.2564,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.1651,-3.25,0;-1.299,-3.25,0;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;-2.1651,-1.75,0;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;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;-.616,-1.933,0;-1.116,-1.067,0;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	CHEMBL5197472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197472.sdf