CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3103 (1026)

Formula C₁₅H₁₈O₈

MW 326.3

InChIKey MOLPUWBMSBJXER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.7438

PSA 119.36

MR 71.1996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.11827

PM7_Total_Energy_ev -4447.85387

PM7_Electronic_Energy_ev -35409.7058

PM7_Dipole_Debye 8.29572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.846

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 274.37

PM7_COSMO_Volue_cubic_ang 348.36

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 10.846

PM7_Energy_Gap_ev 10.603

PM7_Global_Hardness_ev 5.3015

PM7_Global_Softness_ev 0.18862586060548903

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.325375

PM7_Electrophilicity_ev 2.899319084221447

OPENEYE_Name (1~{S},4~{R},7~{R},8~{S},9~{R},11~{S})-9-~{tert}-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione

SMILES C1(=O)CC23C(=O)OC4C2(C(C(=O)O4)O)C(CC3O1)(C(C)(C)C)O

Canonical_SMILES O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1

InChI 1/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3

InChI_3D 1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

AuxInfo 1/0/N:12,13,14,5,4,7,1,6,2,3,8,15,9,11,10,16,22,17,18,23,19,20,21/E:(1,2,3)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s5;;s3s4s7;s6s8s9;s5s10;;;;s11s12s13s14;d1;d2;d3;s1s7;s2s8;s3s8;s6;s11;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s22;s23;/rC:;1.309,-4.0287,0;-.5,-1.5388,0;-.309,-.9511,0;2.118,-1.5388,0;1.618,-3.0777,0;1.309,-.9511,0;0,-3.0777,0;.5,-1.5388,0;.809,-2.4899,0;1.809,-2.4899,0;3.3129,-3.8319,0;3.7287,-1.8756,0;4.4989,-3.0617,0;3.5208,-2.8537,0;-.5878,.809,0;1.8968,-4.8378,0;-1.0878,-.7298,0;1,0,0;.309,-4.0287,0;-.809,-2.4899,0;2.5316,-3.4844,0;1.6261,-4.2303,0;-.559,-1.3841,0;-.7658,-.7477,0;2.368,-1.1058,0;2.5748,-1.7422,0;1.868,-2.6447,0;1.7135,-.6572,0;-.4045,-3.3716,0;2.8238,-3.7279,0;3.8019,-3.9358,0;3.2089,-4.321,0;4.2178,-1.9796,0;3.2396,-1.7716,0;3.8326,-1.3865,0;4.395,-3.5507,0;4.6029,-2.5726,0;4.988,-3.1656,0;2.9361,-3.1905,0;1.1693,-4.4337,0;

Duplicates ChEBI3103

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.sdf

Formula	C₁₅H₁₈O₈
MW	326.3
InChIKey	MOLPUWBMSBJXER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.7438
PSA	119.36
MR	71.1996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.11827
PM7_Total_Energy_ev	-4447.85387
PM7_Electronic_Energy_ev	-35409.7058
PM7_Dipole_Debye	8.29572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.846
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	274.37
PM7_COSMO_Volue_cubic_ang	348.36
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	10.846
PM7_Energy_Gap_ev	10.603
PM7_Global_Hardness_ev	5.3015
PM7_Global_Softness_ev	0.18862586060548903
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.325375
PM7_Electrophilicity_ev	2.899319084221447
OPENEYE_Name	(1~{S},4~{R},7~{R},8~{S},9~{R},11~{S})-9-~{tert}-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0^{1,11}.0^{4,8}]tetradecane-2,6,13-trione
SMILES	C1(=O)CC23C(=O)OC4C2(C(C(=O)O4)O)C(CC3O1)(C(C)(C)C)O
Canonical_SMILES	O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1
InChI	1/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3
InChI_3D	1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1
AuxInfo	1/0/N:12,13,14,5,4,7,1,6,2,3,8,15,9,11,10,16,22,17,18,23,19,20,21/E:(1,2,3)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s5;;s3s4s7;s6s8s9;s5s10;;;;s11s12s13s14;d1;d2;d3;s1s7;s2s8;s3s8;s6;s11;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s22;s23;/rC:;1.309,-4.0287,0;-.5,-1.5388,0;-.309,-.9511,0;2.118,-1.5388,0;1.618,-3.0777,0;1.309,-.9511,0;0,-3.0777,0;.5,-1.5388,0;.809,-2.4899,0;1.809,-2.4899,0;3.3129,-3.8319,0;3.7287,-1.8756,0;4.4989,-3.0617,0;3.5208,-2.8537,0;-.5878,.809,0;1.8968,-4.8378,0;-1.0878,-.7298,0;1,0,0;.309,-4.0287,0;-.809,-2.4899,0;2.5316,-3.4844,0;1.6261,-4.2303,0;-.559,-1.3841,0;-.7658,-.7477,0;2.368,-1.1058,0;2.5748,-1.7422,0;1.868,-2.6447,0;1.7135,-.6572,0;-.4045,-3.3716,0;2.8238,-3.7279,0;3.8019,-3.9358,0;3.2089,-4.321,0;4.2178,-1.9796,0;3.2396,-1.7716,0;3.8326,-1.3865,0;4.395,-3.5507,0;4.6029,-2.5726,0;4.988,-3.1656,0;2.9361,-3.1905,0;1.1693,-4.4337,0;
Duplicates	ChEBI3103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3103.sdf