CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3299 (1160)

Formula C₂₉H₄₀O₉

MW 532.63

InChIKey OWPWFVVPBYFKBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 2.0007

PSA 131.75

MR 134.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.55001

PM7_Total_Energy_ev -6759.91722

PM7_Electronic_Energy_ev -69830.6215

PM7_Dipole_Debye 12.24248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 474.27

PM7_COSMO_Volue_cubic_ang 619.36

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 9.515

PM7_Global_Hardness_ev 4.7575

PM7_Global_Softness_ev 0.21019442984760903

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.189375

PM7_Electrophilicity_ev 2.5611174198633737

OPENEYE_Name (1~{S},3~{R},5~{S},7~{R},9~{R},10~{S},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-9,10,22-trihydroxy-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}]pentacosane-14-carbaldehyde

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

Canonical_SMILES O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[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)C

InChI 1/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3

InChI_3D 1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1

AuxInfo 1/0/N:28,29,7,8,9,6,10,11,14,1,12,13,5,4,22,2,16,15,17,18,19,20,21,3,23,25,24,26,27,31,36,30,37,38,32,35,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;;s2s6;s7s12;s9;s8s17;s12;s13s19;s14;s14;;s4s13s16s17;s10s15;s11s18s25;s21s23;s22;s25;d3;d4;s3s5;s19s23;s20s27;s22s23;s21;s26;s27;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s36;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;3.0964,-4.0123,0;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;8.3566,-7.9387,0;2.8734,.1839,0;-1.2577,1.2604,0;2.5096,-3.2025,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;7.9742,-4.2568,0;1.4239,-1.5262,0;7.8408,-6.1314,0;-.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;8.6983,-4.9997,0;8.9126,-7.0627,0;6.6422,-6.6913,0;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;8.3219,-3.8975,0;1.6744,-1.0935,0;7.6369,-6.588,0;

Duplicates ChEBI3299;ChEBI3329;ChEBI182360_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.sdf

Formula	C₂₉H₄₀O₉
MW	532.63
InChIKey	OWPWFVVPBYFKBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	2.0007
PSA	131.75
MR	134.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.55001
PM7_Total_Energy_ev	-6759.91722
PM7_Electronic_Energy_ev	-69830.6215
PM7_Dipole_Debye	12.24248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	474.27
PM7_COSMO_Volue_cubic_ang	619.36
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	9.515
PM7_Global_Hardness_ev	4.7575
PM7_Global_Softness_ev	0.21019442984760903
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.189375
PM7_Electrophilicity_ev	2.5611174198633737
OPENEYE_Name	(1~{S},3~{R},5~{S},7~{R},9~{R},10~{S},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-9,10,22-trihydroxy-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}]pentacosane-14-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CC6C(C5)OC7C(O6)(C(CC(O7)C)O)O)C=O)C)O
Canonical_SMILES	O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[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)C
InChI	1/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3
InChI_3D	1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
AuxInfo	1/0/N:28,29,7,8,9,6,10,11,14,1,12,13,5,4,22,2,16,15,17,18,19,20,21,3,23,25,24,26,27,31,36,30,37,38,32,35,33,34/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;;s2s6;s7s12;s9;s8s17;s12;s13s19;s14;s14;;s4s13s16s17;s10s15;s11s18s25;s21s23;s22;s25;d3;d4;s3s5;s19s23;s20s27;s22s23;s21;s26;s27;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s36;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;3.0964,-4.0123,0;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;8.3566,-7.9387,0;2.8734,.1839,0;-1.2577,1.2604,0;2.5096,-3.2025,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;7.9742,-4.2568,0;1.4239,-1.5262,0;7.8408,-6.1314,0;-.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;8.6983,-4.9997,0;8.9126,-7.0627,0;6.6422,-6.6913,0;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;8.3219,-3.8975,0;1.6744,-1.0935,0;7.6369,-6.588,0;
Duplicates	ChEBI3299;ChEBI3329;ChEBI182360_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3299.sdf