CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6926 (3141)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey UAYKGHBWLFRCCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.4883

PSA 52.6

MR 67.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.5613

PM7_Total_Energy_ev -3265.90085

PM7_Electronic_Energy_ev -23796.81429

PM7_Dipole_Debye 4.23727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 259.96

PM7_COSMO_Volue_cubic_ang 309.34

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 9.966

PM7_Global_Hardness_ev 4.983

PM7_Global_Softness_ev 0.2006823198876179

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.24575

PM7_Electrophilicity_ev 2.832427152317881

OPENEYE_Name (1~{S},3~{R},7~{R},9~{R},10~{S},11~{R})-9-methyl-4-methylene-6,12-dioxatetracyclo[9.2.2.0^{1,10}.0^{3,7}]pentadecane-5,14-dione

SMILES C1(=C)C(=O)OC2C1CC34C(=O)CC(C3C(C2)C)OC4

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1C[C@]13CO[C@@H]([C@H]3[C@@H](C2)C)CC1=O

InChI 1/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3

InChI_3D 1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1

AuxInfo 1/0/N:15,4,7,5,6,8,11,1,9,13,12,3,10,2,14,17,16,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;;;s1s6;;s7s10;s5s10;s7s9;s3s6s8s10;s11;d2;d3;s2s13;s8s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;-.309,-.9511,0;4.3561,-.9681,0;-.5878,.809,0;4.83,-.0875,0;4.2306,-1.3024,0;2.2453,-1.3024,0;2.4712,-1.2234,0;5.1669,-.9511,0;3.2379,.2014,0;3.1037,-.7895,0;4.1389,.6353,0;1.309,-.9511,0;3.3722,-.7895,0;3.6445,-2.4539,0;-1.2601,-1.2601,0;4.79,-1.8691,0;.5,-1.5388,0;1.7801,-.5006,0;-1.085,.7568,0;-.3844,1.2658,0;5.1533,.2939,0;5.2431,-.3692,0;4.5061,-1.7197,0;3.8851,-1.6638,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.734,-1.6488,0;2.0757,-1.5293,0;5.6424,-.7965,0;2.7624,.0469,0;3.6017,-.7447,0;4.5894,.8522,0;.8335,-.7965,0;4.12,-2.2994,0;3.169,-2.6084,0;3.799,-2.9294,0;

Duplicates ChEBI6926

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	UAYKGHBWLFRCCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.4883
PSA	52.6
MR	67.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.5613
PM7_Total_Energy_ev	-3265.90085
PM7_Electronic_Energy_ev	-23796.81429
PM7_Dipole_Debye	4.23727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	259.96
PM7_COSMO_Volue_cubic_ang	309.34
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	9.966
PM7_Global_Hardness_ev	4.983
PM7_Global_Softness_ev	0.2006823198876179
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.24575
PM7_Electrophilicity_ev	2.832427152317881
OPENEYE_Name	(1~{S},3~{R},7~{R},9~{R},10~{S},11~{R})-9-methyl-4-methylene-6,12-dioxatetracyclo[9.2.2.0^{1,10}.0^{3,7}]pentadecane-5,14-dione
SMILES	C1(=C)C(=O)OC2C1CC34C(=O)CC(C3C(C2)C)OC4
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1C[C@]13CO[C@@H]([C@H]3[C@@H](C2)C)CC1=O
InChI	1/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3
InChI_3D	1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1
AuxInfo	1/0/N:15,4,7,5,6,8,11,1,9,13,12,3,10,2,14,17,16,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;;;s1s6;;s7s10;s5s10;s7s9;s3s6s8s10;s11;d2;d3;s2s13;s8s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;-.309,-.9511,0;4.3561,-.9681,0;-.5878,.809,0;4.83,-.0875,0;4.2306,-1.3024,0;2.2453,-1.3024,0;2.4712,-1.2234,0;5.1669,-.9511,0;3.2379,.2014,0;3.1037,-.7895,0;4.1389,.6353,0;1.309,-.9511,0;3.3722,-.7895,0;3.6445,-2.4539,0;-1.2601,-1.2601,0;4.79,-1.8691,0;.5,-1.5388,0;1.7801,-.5006,0;-1.085,.7568,0;-.3844,1.2658,0;5.1533,.2939,0;5.2431,-.3692,0;4.5061,-1.7197,0;3.8851,-1.6638,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.734,-1.6488,0;2.0757,-1.5293,0;5.6424,-.7965,0;2.7624,.0469,0;3.6017,-.7447,0;4.5894,.8522,0;.8335,-.7965,0;4.12,-2.2994,0;3.169,-2.6084,0;3.799,-2.9294,0;
Duplicates	ChEBI6926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6926.sdf