CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189969_t0 (104077)

Formula C₄₄H₅₅NO₁₄

MW 821.92

InChIKey KWXAADKMZIJIMH-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 119

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.66

logP 4.3046

PSA 213.45

MR 209.984

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.63526

PM7_Total_Energy_ev -10466.35717

PM7_Electronic_Energy_ev -143986.92936

PM7_Dipole_Debye 9.71785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 662.91

PM7_COSMO_Volue_cubic_ang 978.07

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.79300971650663

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)C)OC)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES CO[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

InChI 1/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/f/h45H

InChI_3D 1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

AuxInfo 1/1/N:33,34,38,39,40,35,36,37,41,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,42,43,23,25,15,28,16,18,19,44,29,30,32,31,45,48,52,54,46,47,49,50,53,59,51,56,55,57,58/E:(3,4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;;s12;s18s42;s38s39s40;s19s42;d15;d16;d17;d18;d19;s22s26;s27;s31;s43;s16s28;s18s24;s17s32;s19s44;s23s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;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;s43;s45;s52;s53;s54;/rC:6.8851,-3.3706,0;1.5311,-4.2759,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.3584,-3.2909,0;.7682,-4.9224,0;6.0139,-1.87,0;5.1499,-3.3746,0;.4131,-2.9489,0;-.1771,-4.5804,0;5.1417,-2.3695,0;-.3594,-3.592,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.3247,-1.1159,0;-3.7102,-3.3007,0;.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;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-6.1801,-4.2491,0;-4.771,-4.3696,0;-6.0596,-2.84,0;-.7878,3.6726,0;-2.005,-2.9966,0;-1.6648,-2.0563,0;-5.4153,-3.6048,0;-2.9454,-2.6565,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-1.9689,-.3511,0;-3.5346,-4.2852,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.6052,-1.7161,0;3.6218,-.498,0;-.3402,-.9404,0;6.029,-.2431,0;-4.6505,-2.9605,0;.0971,3.2069,0;7.3187,-3.6196,0;2.0013,-4.446,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.7412,-2.9693,0;.8567,-5.4145,0;6.0143,-1.37,0;4.7182,-3.6269,0;.3268,-2.4564,0;-.5585,-4.9037,0;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;1.7656,2.8772,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;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;-5.858,-4.6315,0;-6.5023,-3.8667,0;-6.5625,-4.5712,0;-5.1534,-4.6918,0;-4.3886,-4.0475,0;-4.4489,-4.752,0;-5.6772,-2.5179,0;-6.442,-3.1622,0;-6.3817,-2.4576,0;-.5549,4.1151,0;-1.0207,3.2302,0;-1.2303,3.9055,0;-2.1751,-3.4668,0;-1.1947,-2.2264,0;-3.0332,-2.1642,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.693,-1.2239,0;

Duplicates ChEBI189969_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.sdf

Formula	C₄₄H₅₅NO₁₄
MW	821.92
InChIKey	KWXAADKMZIJIMH-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	119
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.66
logP	4.3046
PSA	213.45
MR	209.984
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.63526
PM7_Total_Energy_ev	-10466.35717
PM7_Electronic_Energy_ev	-143986.92936
PM7_Dipole_Debye	9.71785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	662.91
PM7_COSMO_Volue_cubic_ang	978.07
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.79300971650663
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)C)OC)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CO[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChI	1/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/f/h45H
InChI_3D	1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
AuxInfo	1/1/N:33,34,38,39,40,35,36,37,41,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,42,43,23,25,15,28,16,18,19,44,29,30,32,31,45,48,52,54,46,47,49,50,53,59,51,56,55,57,58/E:(3,4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;;s12;s18s42;s38s39s40;s19s42;d15;d16;d17;d18;d19;s22s26;s27;s31;s43;s16s28;s18s24;s17s32;s19s44;s23s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;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;s43;s45;s52;s53;s54;/rC:6.8851,-3.3706,0;1.5311,-4.2759,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.3584,-3.2909,0;.7682,-4.9224,0;6.0139,-1.87,0;5.1499,-3.3746,0;.4131,-2.9489,0;-.1771,-4.5804,0;5.1417,-2.3695,0;-.3594,-3.592,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.3247,-1.1159,0;-3.7102,-3.3007,0;.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;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-6.1801,-4.2491,0;-4.771,-4.3696,0;-6.0596,-2.84,0;-.7878,3.6726,0;-2.005,-2.9966,0;-1.6648,-2.0563,0;-5.4153,-3.6048,0;-2.9454,-2.6565,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-1.9689,-.3511,0;-3.5346,-4.2852,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.6052,-1.7161,0;3.6218,-.498,0;-.3402,-.9404,0;6.029,-.2431,0;-4.6505,-2.9605,0;.0971,3.2069,0;7.3187,-3.6196,0;2.0013,-4.446,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.7412,-2.9693,0;.8567,-5.4145,0;6.0143,-1.37,0;4.7182,-3.6269,0;.3268,-2.4564,0;-.5585,-4.9037,0;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;1.7656,2.8772,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;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;-5.858,-4.6315,0;-6.5023,-3.8667,0;-6.5625,-4.5712,0;-5.1534,-4.6918,0;-4.3886,-4.0475,0;-4.4489,-4.752,0;-5.6772,-2.5179,0;-6.442,-3.1622,0;-6.3817,-2.4576,0;-.5549,4.1151,0;-1.0207,3.2302,0;-1.2303,3.9055,0;-2.1751,-3.4668,0;-1.1947,-2.2264,0;-3.0332,-2.1642,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.693,-1.2239,0;
Duplicates	ChEBI189969_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189969_t0.sdf