CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2867 (869)

Formula C₃₁H₄₂O₁₀

MW 574.67

InChIKey OXKMZIABKYHLAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.61

logP 2.5715

PSA 137.82

MR 143.764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.30455

PM7_Total_Energy_ev -7328.22152

PM7_Electronic_Energy_ev -77844.51777

PM7_Dipole_Debye 7.2781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 516.57

PM7_COSMO_Volue_cubic_ang 670.59

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 2.651274484936329

OPENEYE_Name [(1~{S},3~{R},5~{S},7~{R},9~{S},10~{S},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2~{H}-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-9-yl] acetate

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CC6C(C5)OC7C(O6)(C(CC(O7)C)OC(=O)C)O)C=O)C)O

Canonical_SMILES O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C

InChI 1/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3

InChI_3D 1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1

AuxInfo 1/0/N:30,29,31,8,9,10,7,11,12,15,1,13,14,6,4,23,5,2,17,16,18,19,20,21,22,3,24,26,25,27,28,33,34,32,39,40,35,38,41,36,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;s8;;s10;s7;;;;s2s7;s8s13;s10;s9s18;s13;s14s20;s15;s15;;s4s14s17s18;s11s16;s12s19s26;s22s24;s5;s23;s26;d3;d4;d5;s3s6;s20s24;s21s28;s23s24;s27;s28;s5s22;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;3.0964,-4.0123,0;9.8934,-3.4557,0;1.3133,.9518,0;.7217,-1.3087,0;2.6886,-4.9253,0;2.1018,-4.1156,0;3.9121,-2.1861,0;3.3253,-1.3764,0;.9284,-2.2871,0;4.27,-5.6317,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.6832,-4.822,0;3.5043,-3.0992,0;2.5096,-3.2025,0;5.2647,-5.5284,0;5.6725,-4.6153,0;8.2486,-5.2184,0;8.4276,-6.9412,0;6.8461,-6.2348,0;4.0911,-3.9089,0;2.3306,-1.4798,0;1.9228,-2.3928,0;7.254,-5.3217,0;10.7927,-3.0184,0;8.3566,-7.9387,0;2.8734,.1839,0;-1.2577,1.2604,0;2.5096,-3.2025,0;9.065,-2.8955,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;1.4239,-1.5262,0;7.9677,-3.7239,0;9.8224,-4.4531,0;-.2944,-.4041,0;2.8925,-4.4688,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;2.8258,-5.4061,0;2.2389,-5.144,0;1.754,-4.4748,0;1.6876,-3.8355,0;4.2599,-1.8269,0;4.3263,-2.4662,0;3.188,-.8956,0;3.7749,-1.1578,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.1806,-4.7703,0;3.2109,-2.6943,0;2.2162,-2.7977,0;5.762,-5.4767,0;5.1752,-4.667,0;8.1114,-4.7376,0;8.9126,-7.0627,0;7.3435,-6.1831,0;10.5741,-2.5687,0;11.0114,-3.468,0;11.2424,-2.7997,0;8.8554,-7.9741,0;7.8579,-7.9032,0;8.3212,-8.4374,0;2.3981,.339,0;3.0285,.6593,0;3.3488,.0289,0;1.6744,-1.0935,0;7.6743,-3.319,0;

Duplicates ChEBI2867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.sdf

Formula	C₃₁H₄₂O₁₀
MW	574.67
InChIKey	OXKMZIABKYHLAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.61
logP	2.5715
PSA	137.82
MR	143.764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.30455
PM7_Total_Energy_ev	-7328.22152
PM7_Electronic_Energy_ev	-77844.51777
PM7_Dipole_Debye	7.2781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	516.57
PM7_COSMO_Volue_cubic_ang	670.59
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	2.651274484936329
OPENEYE_Name	[(1~{S},3~{R},5~{S},7~{R},9~{S},10~{S},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2~{H}-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-9-yl] acetate
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CC6C(C5)OC7C(O6)(C(CC(O7)C)OC(=O)C)O)C=O)C)O
Canonical_SMILES	O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C
InChI	1/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3
InChI_3D	1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
AuxInfo	1/0/N:30,29,31,8,9,10,7,11,12,15,1,13,14,6,4,23,5,2,17,16,18,19,20,21,22,3,24,26,25,27,28,33,34,32,39,40,35,38,41,36,37/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;s8;;s10;s7;;;;s2s7;s8s13;s10;s9s18;s13;s14s20;s15;s15;;s4s14s17s18;s11s16;s12s19s26;s22s24;s5;s23;s26;d3;d4;d5;s3s6;s20s24;s21s28;s23s24;s27;s28;s5s22;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;/rC:;1.0015,0,0;-.3065,.9518,0;3.0964,-4.0123,0;9.8934,-3.4557,0;1.3133,.9518,0;.7217,-1.3087,0;2.6886,-4.9253,0;2.1018,-4.1156,0;3.9121,-2.1861,0;3.3253,-1.3764,0;.9284,-2.2871,0;4.27,-5.6317,0;5.0857,-3.8056,0;8.8354,-6.0281,0;1.5883,-.8097,0;3.6832,-4.822,0;3.5043,-3.0992,0;2.5096,-3.2025,0;5.2647,-5.5284,0;5.6725,-4.6153,0;8.2486,-5.2184,0;8.4276,-6.9412,0;6.8461,-6.2348,0;4.0911,-3.9089,0;2.3306,-1.4798,0;1.9228,-2.3928,0;7.254,-5.3217,0;10.7927,-3.0184,0;8.3566,-7.9387,0;2.8734,.1839,0;-1.2577,1.2604,0;2.5096,-3.2025,0;9.065,-2.8955,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;1.4239,-1.5262,0;7.9677,-3.7239,0;9.8224,-4.4531,0;-.2944,-.4041,0;2.8925,-4.4688,0;1.5638,1.3845,0;1.7697,.7476,0;.246,-1.4626,0;.5189,-.8517,0;2.8258,-5.4061,0;2.2389,-5.144,0;1.754,-4.4748,0;1.6876,-3.8355,0;4.2599,-1.8269,0;4.3263,-2.4662,0;3.188,-.8956,0;3.7749,-1.1578,0;.9278,-2.7871,0;.4311,-2.3387,0;4.4073,-6.1125,0;3.8204,-5.8504,0;4.9485,-3.3248,0;5.5354,-3.587,0;9.1832,-5.6689,0;9.2496,-6.3082,0;1.9603,-.4756,0;4.1806,-4.7703,0;3.2109,-2.6943,0;2.2162,-2.7977,0;5.762,-5.4767,0;5.1752,-4.667,0;8.1114,-4.7376,0;8.9126,-7.0627,0;7.3435,-6.1831,0;10.5741,-2.5687,0;11.0114,-3.468,0;11.2424,-2.7997,0;8.8554,-7.9741,0;7.8579,-7.9032,0;8.3212,-8.4374,0;2.3981,.339,0;3.0285,.6593,0;3.3488,.0289,0;1.6744,-1.0935,0;7.6743,-3.319,0;
Duplicates	ChEBI2867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2867.sdf