CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8205 (3663)

Formula C₁₅H₁₈O₇

MW 310.3

InChIKey RYEFFICCPKWYML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.8672

PSA 105.59

MR 69.4816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.77185

PM7_Total_Energy_ev -4151.34937

PM7_Electronic_Energy_ev -33045.21986

PM7_Dipole_Debye 7.63822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 263.48

PM7_COSMO_Volue_cubic_ang 334.99

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 10.736

PM7_Global_Hardness_ev 5.368

PM7_Global_Softness_ev 0.18628912071535023

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.342

PM7_Electrophilicity_ev 2.4312482302533533

OPENEYE_Name (1~{R},3~{R},5~{S},8~{S},9~{R},12~{S},13~{R},14~{S})-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

SMILES C1(=O)C2C(C(O1)C3C4(C2(CC5C4(O5)C(=O)O3)O)C)C(C)(C)O

Canonical_SMILES O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C

InChI 1/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3

InChI_3D 1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,3,6,5,4,7,8,1,2,15,10,11,9,16,17,22,21,18,19,20/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3;s5;s7;s2s6;s8s9;s3s4s10;s10;;;s5s13s14;d1;d2;s1s7;s2s8;s6s9;s11;s15;s3;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s21;s22;/rC:1.0395,0,0;-1.9765,2.9062,0;3.0238,1.4462,0;1.7602,-.6933,0;.516,-1.4115,0;3.0299,2.8955,0;-.7253,-.6901,0;-.7251,.7386,0;.5253,2.9062,0;.5191,1.4568,0;1.7634,.7463,0;-.3458,1.9587,0;.8728,-3.3952,0;2.2815,-3.5199,0;1.6395,-2.7532,0;1.4132,.9275,0;-2.6836,3.6133,0;;-1.9765,1.4568,0;1.7767,3.6297,0;3.2706,-.143,0;2.4062,-2.1112,0;3.5169,1.5289,0;3.1889,.9742,0;1.5649,-.233,0;.1939,-1.7939,0;3.4642,3.1432,0;-1.1587,-.9395,0;-1.1578,.4881,0;-.0949,2.3912,0;-.5968,1.5262,0;-.7783,2.2096,0;1.1938,-3.7786,0;.5518,-3.0119,0;.4895,-3.7162,0;1.8982,-3.8409,0;2.6649,-3.1989,0;2.6025,-3.9032,0;3.2658,-.643,0;2.8759,-2.2827,0;

Duplicates ChEBI8205

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.sdf

Formula	C₁₅H₁₈O₇
MW	310.3
InChIKey	RYEFFICCPKWYML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.8672
PSA	105.59
MR	69.4816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.77185
PM7_Total_Energy_ev	-4151.34937
PM7_Electronic_Energy_ev	-33045.21986
PM7_Dipole_Debye	7.63822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	263.48
PM7_COSMO_Volue_cubic_ang	334.99
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	10.736
PM7_Global_Hardness_ev	5.368
PM7_Global_Softness_ev	0.18628912071535023
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.342
PM7_Electrophilicity_ev	2.4312482302533533
OPENEYE_Name	(1~{R},3~{R},5~{S},8~{S},9~{R},12~{S},13~{R},14~{S})-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione
SMILES	C1(=O)C2C(C(O1)C3C4(C2(CC5C4(O5)C(=O)O3)O)C)C(C)(C)O
Canonical_SMILES	O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChI	1/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
InChI_3D	1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,3,6,5,4,7,8,1,2,15,10,11,9,16,17,22,21,18,19,20/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3;s5;s7;s2s6;s8s9;s3s4s10;s10;;;s5s13s14;d1;d2;s1s7;s2s8;s6s9;s11;s15;s3;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s21;s22;/rC:1.0395,0,0;-1.9765,2.9062,0;3.0238,1.4462,0;1.7602,-.6933,0;.516,-1.4115,0;3.0299,2.8955,0;-.7253,-.6901,0;-.7251,.7386,0;.5253,2.9062,0;.5191,1.4568,0;1.7634,.7463,0;-.3458,1.9587,0;.8728,-3.3952,0;2.2815,-3.5199,0;1.6395,-2.7532,0;1.4132,.9275,0;-2.6836,3.6133,0;;-1.9765,1.4568,0;1.7767,3.6297,0;3.2706,-.143,0;2.4062,-2.1112,0;3.5169,1.5289,0;3.1889,.9742,0;1.5649,-.233,0;.1939,-1.7939,0;3.4642,3.1432,0;-1.1587,-.9395,0;-1.1578,.4881,0;-.0949,2.3912,0;-.5968,1.5262,0;-.7783,2.2096,0;1.1938,-3.7786,0;.5518,-3.0119,0;.4895,-3.7162,0;1.8982,-3.8409,0;2.6649,-3.1989,0;2.6025,-3.9032,0;3.2658,-.643,0;2.8759,-2.2827,0;
Duplicates	ChEBI8205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8205.sdf