CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9913 (4535)

Formula C₂₉H₃₈O₉

MW 530.61

InChIKey YOCULAYFPPWLRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.48

logP 2.2089

PSA 128.59

MR 133.065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.43695

PM7_Total_Energy_ev -6732.67672

PM7_Electronic_Energy_ev -68831.51837

PM7_Dipole_Debye 9.6616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 470.91

PM7_COSMO_Volue_cubic_ang 612.54

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 9.612

PM7_Global_Hardness_ev 4.806

PM7_Global_Softness_ev 0.20807324178110695

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.2015

PM7_Electrophilicity_ev 2.815314606741573

OPENEYE_Name (1~{S},3~{R},5~{S},7~{R},10~{R},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-10,22-dihydroxy-7,18-dimethyl-9-oxo-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(=O)CC(O7)C)O)C=O)C)O

Canonical_SMILES O=C[C@]12C[C@H]3O[C@@]4(O)C(=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/C29H38O9/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/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3

InChI_3D 1S/C29H38O9/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/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1

AuxInfo 1/0/N:28,29,9,10,11,8,12,13,7,1,14,15,6,5,22,2,17,16,18,19,20,21,4,3,23,26,25,27,24,32,31,30,38,37,33,36,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;;;s9;;s11;s8;;;s2s8;s9s14;s11;s10s18;s14;s15s20;s7;;s4s23;s5s15s17s18;s12s16;s13s19s26;s22;s26;d3;d4;d5;s3s6;s20s23;s21s24;s22s23;s24;s27;s1;s5;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;s28;s28;s28;s29;s29;s29;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;8.2486,-5.2184,0;3.0964,-4.0123,0;1.3133,.9518,0;8.8354,-6.0281,0;.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;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;8.4276,-6.9412,0;6.8461,-6.2348,0;7.254,-5.3217,0;4.0911,-3.9089,0;2.3306,-1.4798,0;1.9228,-2.3928,0;8.3566,-7.9386,0;2.8734,.1839,0;-1.2577,1.2604,0;8.6565,-4.3053,0;2.5096,-3.2025,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;7.6618,-4.4087,0;1.4239,-1.5262,0;-.2944,-.4041,0;2.8925,-4.4688,0;1.5638,1.3845,0;1.7697,.7476,0;9.1832,-5.6689,0;9.2496,-6.3082,0;.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;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;8.9126,-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;7.3684,-4.0038,0;1.6744,-1.0935,0;

Duplicates ChEBI9913

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.sdf

Formula	C₂₉H₃₈O₉
MW	530.61
InChIKey	YOCULAYFPPWLRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.48
logP	2.2089
PSA	128.59
MR	133.065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.43695
PM7_Total_Energy_ev	-6732.67672
PM7_Electronic_Energy_ev	-68831.51837
PM7_Dipole_Debye	9.6616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	470.91
PM7_COSMO_Volue_cubic_ang	612.54
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	9.612
PM7_Global_Hardness_ev	4.806
PM7_Global_Softness_ev	0.20807324178110695
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.2015
PM7_Electrophilicity_ev	2.815314606741573
OPENEYE_Name	(1~{S},3~{R},5~{S},7~{R},10~{R},12~{R},14~{R},15~{S},18~{R},19~{R},22~{S},23~{R})-10,22-dihydroxy-7,18-dimethyl-9-oxo-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(=O)CC(O7)C)O)C=O)C)O
Canonical_SMILES	O=C[C@]12C[C@H]3O[C@@]4(O)C(=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/C29H38O9/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/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3
InChI_3D	1S/C29H38O9/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/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1
AuxInfo	1/0/N:28,29,9,10,11,8,12,13,7,1,14,15,6,5,22,2,17,16,18,19,20,21,4,3,23,26,25,27,24,32,31,30,38,37,33,36,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4;;;s9;;s11;s8;;;s2s8;s9s14;s11;s10s18;s14;s15s20;s7;;s4s23;s5s15s17s18;s12s16;s13s19s26;s22;s26;d3;d4;d5;s3s6;s20s23;s21s24;s22s23;s24;s27;s1;s5;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;s28;s28;s28;s29;s29;s29;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;8.2486,-5.2184,0;3.0964,-4.0123,0;1.3133,.9518,0;8.8354,-6.0281,0;.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;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;8.4276,-6.9412,0;6.8461,-6.2348,0;7.254,-5.3217,0;4.0911,-3.9089,0;2.3306,-1.4798,0;1.9228,-2.3928,0;8.3566,-7.9386,0;2.8734,.1839,0;-1.2577,1.2604,0;8.6565,-4.3053,0;2.5096,-3.2025,0;.5008,1.5426,0;5.8515,-6.3381,0;6.6672,-4.512,0;7.433,-7.0445,0;7.6618,-4.4087,0;1.4239,-1.5262,0;-.2944,-.4041,0;2.8925,-4.4688,0;1.5638,1.3845,0;1.7697,.7476,0;9.1832,-5.6689,0;9.2496,-6.3082,0;.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;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;8.9126,-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;7.3684,-4.0038,0;1.6744,-1.0935,0;
Duplicates	ChEBI9913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9913.sdf