CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3555 (1368)

Formula C₃₂H₄₄O₁₁

MW 604.69

InChIKey NIVUJUXAQJVVHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.67

logP 1.8472

PSA 150.35

MR 149.618

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.06247

PM7_Total_Energy_ev -7771.83714

PM7_Electronic_Energy_ev -83762.51323

PM7_Dipole_Debye 6.09492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 542.54

PM7_COSMO_Volue_cubic_ang 711.09

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.938

PM7_Global_Hardness_ev 4.969

PM7_Global_Softness_ev 0.2012477359629704

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -1.24225

PM7_Electrophilicity_ev 2.7914358019722276

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[[(1~{S},2~{S},4~{R},5~{S},6~{R},9~{S},10~{R},13~{R},15~{S},18~{R})-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2~{H}-furan-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{5,9}.0^{13,18}]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-3-yl] acetate

SMILES C1=C(COC1=O)C2CCC3(C2(C4C(O4)C5C3CCC6C5(CCC(C6)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)C=O)C)O

Canonical_SMILES CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C

InChI 1/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3

InChI_3D 1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1

AuxInfo 1/0/N:30,29,31,32,8,9,10,7,11,12,1,13,6,4,24,5,2,15,20,14,16,3,17,22,18,21,23,19,25,27,26,28,34,35,33,39,40,43,36,38,41,42,37/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;s8;;s10;s7;;s2s7;s8s13;s9;s16;s17;s18;s10s13;;s21;s21;s22;s23;s4s11s15s17;s14s19;s12s16s27;s5;s24;s27;;d3;d4;d5;s3s6;s18s19;s24s25;s22;s28;s5s23;s20s25;s21s32;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;/rC:-1.6947,12.2676,0;-.7328,11.989,0;-1.7243,13.2671,0;2.531,8.0051,0;2.1954,1.6096,0;-.1684,12.8164,0;-1.1119,10.1041,0;-.2291,6.083,0;-.5674,7.024,0;2.7233,5.5504,0;2.385,6.4914,0;-1.1856,9.1068,0;1.0934,4.9644,0;-.1407,10.3422,0;.7551,5.9054,0;.0784,7.7875,0;1.0625,7.61,0;1.7083,8.3735,0;1.37,9.3145,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4009,6.669,0;.3859,9.492,0;-.2599,8.7285,0;3.1804,1.7823,0;-1.4725,3.1448,0;1.3702,10.939,0;1.2841,-1.5333,0;-2.552,13.8283,0;3.5151,7.8276,0;1.5534,2.3762,0;-.7844,13.61,0;2.3541,9.137,0;0,2.0104,0;-1.4629,-1.1481,0;-.498,9.6998,0;1.8525,.6702,0;1.4725,3.1448,0;.642,-.7667,0;-2.0899,11.9614,0;2.3618,8.4756,0;.1926,13.1624,0;.2132,12.4933,0;-1.1796,10.5995,0;-1.6117,10.0886,0;-.7218,5.9981,0;-.231,5.583,0;-.8873,7.4083,0;-1.0014,6.7757,0;3.0432,5.1661,0;3.1573,5.7987,0;2.8777,6.5763,0;2.3869,6.9914,0;-1.6777,9.1955,0;-1.3253,8.6267,0;.6006,4.8795,0;1.0914,4.4644,0;.3096,10.5596,0;.5859,6.376,0;.2476,7.317,0;.8934,8.0805,0;2.0312,8.7552,0;1.0471,8.9328,0;2.5095,4.5352,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.2667,1.2898,0;3.094,2.2747,0;3.6729,1.8686,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9568,11.2202,0;1.7836,10.6578,0;1.6514,11.3524,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;-.137,10.0457,0;

Duplicates ChEBI3555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.sdf

Formula	C₃₂H₄₄O₁₁
MW	604.69
InChIKey	NIVUJUXAQJVVHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.67
logP	1.8472
PSA	150.35
MR	149.618
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.06247
PM7_Total_Energy_ev	-7771.83714
PM7_Electronic_Energy_ev	-83762.51323
PM7_Dipole_Debye	6.09492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	542.54
PM7_COSMO_Volue_cubic_ang	711.09
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.938
PM7_Global_Hardness_ev	4.969
PM7_Global_Softness_ev	0.2012477359629704
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-1.24225
PM7_Electrophilicity_ev	2.7914358019722276
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[[(1~{S},2~{S},4~{R},5~{S},6~{R},9~{S},10~{R},13~{R},15~{S},18~{R})-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2~{H}-furan-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{5,9}.0^{13,18}]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-3-yl] acetate
SMILES	C1=C(COC1=O)C2CCC3(C2(C4C(O4)C5C3CCC6C5(CCC(C6)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)C=O)C)O
Canonical_SMILES	CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@@H]3O[C@@H]3[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C
InChI	1/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3
InChI_3D	1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1
AuxInfo	1/0/N:30,29,31,32,8,9,10,7,11,12,1,13,6,4,24,5,2,15,20,14,16,3,17,22,18,21,23,19,25,27,26,28,34,35,33,39,40,43,36,38,41,42,37/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;s8;;s10;s7;;s2s7;s8s13;s9;s16;s17;s18;s10s13;;s21;s21;s22;s23;s4s11s15s17;s14s19;s12s16s27;s5;s24;s27;;d3;d4;d5;s3s6;s18s19;s24s25;s22;s28;s5s23;s20s25;s21s32;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;/rC:-1.6947,12.2676,0;-.7328,11.989,0;-1.7243,13.2671,0;2.531,8.0051,0;2.1954,1.6096,0;-.1684,12.8164,0;-1.1119,10.1041,0;-.2291,6.083,0;-.5674,7.024,0;2.7233,5.5504,0;2.385,6.4914,0;-1.1856,9.1068,0;1.0934,4.9644,0;-.1407,10.3422,0;.7551,5.9054,0;.0784,7.7875,0;1.0625,7.61,0;1.7083,8.3735,0;1.37,9.3145,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4009,6.669,0;.3859,9.492,0;-.2599,8.7285,0;3.1804,1.7823,0;-1.4725,3.1448,0;1.3702,10.939,0;1.2841,-1.5333,0;-2.552,13.8283,0;3.5151,7.8276,0;1.5534,2.3762,0;-.7844,13.61,0;2.3541,9.137,0;0,2.0104,0;-1.4629,-1.1481,0;-.498,9.6998,0;1.8525,.6702,0;1.4725,3.1448,0;.642,-.7667,0;-2.0899,11.9614,0;2.3618,8.4756,0;.1926,13.1624,0;.2132,12.4933,0;-1.1796,10.5995,0;-1.6117,10.0886,0;-.7218,5.9981,0;-.231,5.583,0;-.8873,7.4083,0;-1.0014,6.7757,0;3.0432,5.1661,0;3.1573,5.7987,0;2.8777,6.5763,0;2.3869,6.9914,0;-1.6777,9.1955,0;-1.3253,8.6267,0;.6006,4.8795,0;1.0914,4.4644,0;.3096,10.5596,0;.5859,6.376,0;.2476,7.317,0;.8934,8.0805,0;2.0312,8.7552,0;1.0471,8.9328,0;2.5095,4.5352,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.2667,1.2898,0;3.094,2.2747,0;3.6729,1.8686,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.9568,11.2202,0;1.7836,10.6578,0;1.6514,11.3524,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-1.9551,-1.2359,0;-.137,10.0457,0;
Duplicates	ChEBI3555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3555.sdf