CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9631 (4408)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey AVFIYMSJDDGDBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.8097

PSA 43.37

MR 70.528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.69459

PM7_Total_Energy_ev -2998.22656

PM7_Electronic_Energy_ev -20585.10942

PM7_Dipole_Debye 2.4825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 284.33

PM7_COSMO_Volue_cubic_ang 320.53

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 2.668863007959782

OPENEYE_Name (3~{a}~{R},7~{S},8~{a}~{R})-7-methyl-3-methylene-6-(3-oxobutyl)-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-2-one

SMILES C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)CCC(=O)C

Canonical_SMILES CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C

InChI 1/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3

InChI_3D 1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1

AuxInfo 1/0/N:13,12,5,15,14,1,7,8,9,6,3,2,10,11,4,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;;s2s8;s3s7;s8s10;s6;s9;s2;s6s14;d4;d6;s4s11;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-3,-.0056,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;-3.5016,.8595,0;.4262,2.6584,0;-1,-.0019,0;-2,-.0037,0;4.7428,-.0042,0;-3.4984,-.8726,0;3.1582,.8139,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;1.7483,-.2755,0;2.6039,.2126,0;-3.9342,.6087,0;-3.0691,1.1103,0;-3.7524,1.292,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;

Duplicates ChEBI9631;ChEBI181311_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	AVFIYMSJDDGDBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.8097
PSA	43.37
MR	70.528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.69459
PM7_Total_Energy_ev	-2998.22656
PM7_Electronic_Energy_ev	-20585.10942
PM7_Dipole_Debye	2.4825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	284.33
PM7_COSMO_Volue_cubic_ang	320.53
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	2.668863007959782
OPENEYE_Name	(3~{a}~{R},7~{S},8~{a}~{R})-7-methyl-3-methylene-6-(3-oxobutyl)-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-2-one
SMILES	C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)CCC(=O)C
Canonical_SMILES	CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C
InChI	1/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3
InChI_3D	1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1
AuxInfo	1/0/N:13,12,5,15,14,1,7,8,9,6,3,2,10,11,4,17,16,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;;s2s8;s3s7;s8s10;s6;s9;s2;s6s14;d4;d6;s4s11;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-3,-.0056,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;-3.5016,.8595,0;.4262,2.6584,0;-1,-.0019,0;-2,-.0037,0;4.7428,-.0042,0;-3.4984,-.8726,0;3.1582,.8139,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;1.7483,-.2755,0;2.6039,.2126,0;-3.9342,.6087,0;-3.0691,1.1103,0;-3.7524,1.292,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.9991,-.5037,0;-2.0009,.4963,0;
Duplicates	ChEBI9631;ChEBI181311_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9631.sdf