CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04124 (4421)

Formula C₄₄H₆₂N₂O₁₂

MW 810.98

InChIKey NTAHMPNXQOYXSX-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 58

Number_Rings 3

Number_Bonds 122

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.1

logP 3.4761

PSA 217.24

MR 221.531

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.31511

PM7_Total_Energy_ev -10155.80683

PM7_Electronic_Energy_ev -120167.72268

PM7_Dipole_Debye 5.50803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 774.81

PM7_COSMO_Volue_cubic_ang 1041.21

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.832324675324675

OPENEYE_Name (2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[(1~{E},3~{E},5~{E})-7-(4-hydroxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]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(c1O)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(O)ccn(c2=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O

InChI 1/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/f/h45H

InChI_3D 1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

AuxInfo 1/1/N:31,36,32,33,37,34,35,38,39,16,41,10,6,9,7,8,11,17,12,13,14,15,1,40,2,19,20,44,43,4,22,23,3,18,24,25,42,28,26,27,21,5,29,30,46,45,52,48,53,54,55,56,49,47,57,58,50,51/E:(6,7)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;w6;s6;;s9;;s7;s11;w8;w9;w10;w11;s3;w12s18;w13;;s14;s15;s22;s24;;s26;s25;s23s26;s27;s16;s19;s20;s29;s29;;;;;s17;s36;s20;s21s30s41;s28s37s42;s2s5s38;s21s40;d5;d18;d21;s22s28;s23s30;s4;s24;s25;s26;s27;s30;s39s42;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s31;s31;s31;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;s41;s41;s42;s43;s44;s46;s52;s53;s54;s55;s56;s57;/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;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;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;0,-1,0;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;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;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;.433,-1.25,0;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 DB04124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.sdf

Formula	C₄₄H₆₂N₂O₁₂
MW	810.98
InChIKey	NTAHMPNXQOYXSX-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	58
Number_Rings	3
Number_Bonds	122
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.1
logP	3.4761
PSA	217.24
MR	221.531
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.31511
PM7_Total_Energy_ev	-10155.80683
PM7_Electronic_Energy_ev	-120167.72268
PM7_Dipole_Debye	5.50803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	774.81
PM7_COSMO_Volue_cubic_ang	1041.21
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.832324675324675
OPENEYE_Name	(2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[(1~{E},3~{E},5~{E})-7-(4-hydroxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]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(c1O)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(O)ccn(c2=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O
InChI	1/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/f/h45H
InChI_3D	1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1
AuxInfo	1/1/N:31,36,32,33,37,34,35,38,39,16,41,10,6,9,7,8,11,17,12,13,14,15,1,40,2,19,20,44,43,4,22,23,3,18,24,25,42,28,26,27,21,5,29,30,46,45,52,48,53,54,55,56,49,47,57,58,50,51/E:(6,7)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;w6;s6;;s9;;s7;s11;w8;w9;w10;w11;s3;w12s18;w13;;s14;s15;s22;s24;;s26;s25;s23s26;s27;s16;s19;s20;s29;s29;;;;;s17;s36;s20;s21s30s41;s28s37s42;s2s5s38;s21s40;d5;d18;d21;s22s28;s23s30;s4;s24;s25;s26;s27;s30;s39s42;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s31;s31;s31;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;s41;s41;s42;s43;s44;s46;s52;s53;s54;s55;s56;s57;/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;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;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;0,-1,0;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;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;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;.433,-1.25,0;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	DB04124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04124.sdf