CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01229_t1 (1443)

Formula C₄₇H₅₁NO₁₄

MW 853.92

InChIKey NDUAXKHGCJIYEQ-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 62

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.15

logP 4.3317

PSA 221.29

MR 218.959

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.18808

PM7_Total_Energy_ev -10779.87771

PM7_Electronic_Energy_ev -154876.09998

PM7_Dipole_Debye 10.4163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 630.37

PM7_COSMO_Volue_cubic_ang 990.87

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.1603319997663823

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5O)OC(=O)C)C)OC(=O)C)C)O

Canonical_SMILES CC(=O)OC1=C2[C@@H](C)[C@@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C[C@](C2(C)C)([C@H]([C@H]2[C@@](C1=O)(C)[C@@H](O)C[C@@H]1[C@]2(CO1)OC(=O)C)OC(=O)c1ccccc1)O

InChI 1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-33,35-36,38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/f/h48H

InChI_3D 1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-33,35-36,38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/b37-34+/t25-,31-,32-,33+,35-,36+,38-,40-,45+,46-,47+/m0/s1

AuxInfo 1/1/N:40,41,42,43,44,45,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,28,27,29,20,24,25,18,16,17,31,34,33,19,46,47,30,32,21,35,22,23,26,36,37,39,38,48,52,53,56,58,49,50,51,54,57,55,60,61,59,62/E:(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;s17;;;;;;;w19s21;s20s27;;s28;s28;s32;s19;s21s32s34;s27s35s36;s29s32s33;s20;s24;s25;s36;s36;s37;s18;s26s46;s22s46;d21;d22;d23;d24;d25;d26;s29s33;s34;s38;s47;s23s35;s24s30;s26s31;s25s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s27;s27;s28;s28;s29;s29;s31;s32;s33;s34;s35;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s56;s57;s58;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;-.1729,1.4811,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates DB01229_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.sdf

Formula	C₄₇H₅₁NO₁₄
MW	853.92
InChIKey	NDUAXKHGCJIYEQ-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	62
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.15
logP	4.3317
PSA	221.29
MR	218.959
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.18808
PM7_Total_Energy_ev	-10779.87771
PM7_Electronic_Energy_ev	-154876.09998
PM7_Dipole_Debye	10.4163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	630.37
PM7_COSMO_Volue_cubic_ang	990.87
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.1603319997663823
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5O)OC(=O)C)C)OC(=O)C)C)O
Canonical_SMILES	CC(=O)OC1=C2[C@@H](C)[C@@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C[C@](C2(C)C)([C@H]([C@H]2[C@@](C1=O)(C)[C@@H](O)C[C@@H]1[C@]2(CO1)OC(=O)C)OC(=O)c1ccccc1)O
InChI	1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-33,35-36,38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/f/h48H
InChI_3D	1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,25,31-33,35-36,38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/b37-34+/t25-,31-,32-,33+,35-,36+,38-,40-,45+,46-,47+/m0/s1
AuxInfo	1/1/N:40,41,42,43,44,45,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,28,27,29,20,24,25,18,16,17,31,34,33,19,46,47,30,32,21,35,22,23,26,36,37,39,38,48,52,53,56,58,49,50,51,54,57,55,60,61,59,62/E:(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;s17;;;;;;;w19s21;s20s27;;s28;s28;s32;s19;s21s32s34;s27s35s36;s29s32s33;s20;s24;s25;s36;s36;s37;s18;s26s46;s22s46;d21;d22;d23;d24;d25;d26;s29s33;s34;s38;s47;s23s35;s24s30;s26s31;s25s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s27;s27;s28;s28;s29;s29;s31;s32;s33;s34;s35;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s56;s57;s58;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;-.1729,1.4811,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	DB01229_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01229_t1.sdf