CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9441_s0 (4300)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey CNIULSUYTFOEHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.4428

PSA 72.83

MR 78.1528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.80629

PM7_Total_Energy_ev -3861.45524

PM7_Electronic_Energy_ev -31542.58309

PM7_Dipole_Debye 3.66574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 288.46

PM7_COSMO_Volue_cubic_ang 361.43

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 2.790642336526447

OPENEYE_Name (1~{S},2~{S},6~{R},7~{R},9~{R},12~{S},13~{R},15~{S})-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.0^{2,6}.0^{12,15}]pentadec-4-ene-3,11-dione

SMILES C1=CC2C(CC3C4C(C2(C1=O)C)OC(C4(C(=O)O3)C)(C)O)C

Canonical_SMILES C[C@@H]1C[C@H]2OC(=O)[C@]3([C@@H]2[C@@H]([C@@]2([C@H]1C=CC2=O)C)O[C@@]3(C)O)C

InChI 1/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3

InChI_3D 1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10-,12+,13+,15-,16-,17-/m1/s1

AuxInfo 1/0/N:14,15,16,17,2,1,5,8,6,9,3,7,10,4,11,12,13,18,19,22,20,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s5s6;s5s7;s7;s3s6s10;s4s7;s12;s8;s11;s12;s13;d3;d4;s4s9;s10s13;s13;s1;s2;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:;-.309,-.9511,0;1,0,0;4.055,-2.9665,0;1.2082,-3.1958,0;.5,-1.5388,0;2.666,-2.1366,0;.4551,-2.5378,0;2.1921,-3.0172,0;2.273,-1.2171,0;1.309,-.9511,0;3.662,-2.047,0;3.8845,-1.072,0;-.5088,-2.2718,0;2.5184,.3138,0;4.658,-1.9573,0;4.3049,-.1647,0;1.5878,.809,0;5.0299,-3.189,0;3.3019,-3.6244,0;3.026,-.5592,0;5.5406,-1.6377,0;-.2939,.4045,0;-.7845,-1.1056,0;1.4047,-3.6555,0;.8037,-3.4897,0;.9403,-1.7758,0;2.9777,-1.7457,0;.2182,-2.9781,0;1.8982,-2.6127,0;1.944,-1.5936,0;-.6418,-2.7538,0;-.3758,-1.7898,0;-.9908,-2.1388,0;2.157,.6594,0;2.8639,.6752,0;2.8798,-.0317,0;4.6131,-1.4594,0;4.7028,-2.4553,0;5.1559,-1.9125,0;3.8512,.0455,0;4.7585,-.3749,0;4.515,.289,0;5.9171,-1.3087,0;

Duplicates ChEBI9441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	CNIULSUYTFOEHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.4428
PSA	72.83
MR	78.1528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.80629
PM7_Total_Energy_ev	-3861.45524
PM7_Electronic_Energy_ev	-31542.58309
PM7_Dipole_Debye	3.66574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	288.46
PM7_COSMO_Volue_cubic_ang	361.43
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	2.790642336526447
OPENEYE_Name	(1~{S},2~{S},6~{R},7~{R},9~{R},12~{S},13~{R},15~{S})-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.0^{2,6}.0^{12,15}]pentadec-4-ene-3,11-dione
SMILES	C1=CC2C(CC3C4C(C2(C1=O)C)OC(C4(C(=O)O3)C)(C)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2OC(=O)[C@]3([C@@H]2[C@@H]([C@@]2([C@H]1C=CC2=O)C)O[C@@]3(C)O)C
InChI	1/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3
InChI_3D	1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10-,12+,13+,15-,16-,17-/m1/s1
AuxInfo	1/0/N:14,15,16,17,2,1,5,8,6,9,3,7,10,4,11,12,13,18,19,22,20,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s5s6;s5s7;s7;s3s6s10;s4s7;s12;s8;s11;s12;s13;d3;d4;s4s9;s10s13;s13;s1;s2;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:;-.309,-.9511,0;1,0,0;4.055,-2.9665,0;1.2082,-3.1958,0;.5,-1.5388,0;2.666,-2.1366,0;.4551,-2.5378,0;2.1921,-3.0172,0;2.273,-1.2171,0;1.309,-.9511,0;3.662,-2.047,0;3.8845,-1.072,0;-.5088,-2.2718,0;2.5184,.3138,0;4.658,-1.9573,0;4.3049,-.1647,0;1.5878,.809,0;5.0299,-3.189,0;3.3019,-3.6244,0;3.026,-.5592,0;5.5406,-1.6377,0;-.2939,.4045,0;-.7845,-1.1056,0;1.4047,-3.6555,0;.8037,-3.4897,0;.9403,-1.7758,0;2.9777,-1.7457,0;.2182,-2.9781,0;1.8982,-2.6127,0;1.944,-1.5936,0;-.6418,-2.7538,0;-.3758,-1.7898,0;-.9908,-2.1388,0;2.157,.6594,0;2.8639,.6752,0;2.8798,-.0317,0;4.6131,-1.4594,0;4.7028,-2.4553,0;5.1559,-1.9125,0;3.8512,.0455,0;4.7585,-.3749,0;4.515,.289,0;5.9171,-1.3087,0;
Duplicates	ChEBI9441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9441_s0.sdf