CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10058 (4625)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey RBRPTFMVULVGIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

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 1.97

logP 2.5857

PSA 43.37

MR 70.054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.18281

PM7_Total_Energy_ev -2970.39097

PM7_Electronic_Energy_ev -19770.82061

PM7_Dipole_Debye 3.66636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 283.44

PM7_COSMO_Volue_cubic_ang 312.7

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.9884877656149387

OPENEYE_Name (3~{a}~{R},7~{S},8~{a}~{S})-7-methyl-3-methylene-6-[(~{E})-3-oxobut-1-enyl]-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)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C

InChI 1/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3

InChI_3D 1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1

AuxInfo 1/0/N:15,14,5,7,6,1,9,10,11,8,3,2,12,13,4,17,16,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;w6;s7;s1;;s2s10;s3s9;s10s12;s8;s11;d4;d8;s4s13;s1;s5;s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-1,-.0019,0;-1.4984,-.8688,0;-2.4984,-.8707,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;-3,-.0056,0;.4262,2.6584,0;4.7428,-.0042,0;-2.9968,-1.7377,0;3.1582,.8139,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;-1.2508,.4307,0;-1.2476,-1.3014,0;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;-2.5674,.2452,0;-3.4325,-.2564,0;-3.2508,.4269,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;

Duplicates ChEBI10058;ChEBI180746_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	RBRPTFMVULVGIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
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	1.97
logP	2.5857
PSA	43.37
MR	70.054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.18281
PM7_Total_Energy_ev	-2970.39097
PM7_Electronic_Energy_ev	-19770.82061
PM7_Dipole_Debye	3.66636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	283.44
PM7_COSMO_Volue_cubic_ang	312.7
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.9884877656149387
OPENEYE_Name	(3~{a}~{R},7~{S},8~{a}~{S})-7-methyl-3-methylene-6-[(~{E})-3-oxobut-1-enyl]-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)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C
InChI	1/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3
InChI_3D	1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
AuxInfo	1/0/N:15,14,5,7,6,1,9,10,11,8,3,2,12,13,4,17,16,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;w6;s7;s1;;s2s10;s3s9;s10s12;s8;s11;d4;d8;s4s13;s1;s5;s5;s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-1,-.0019,0;-1.4984,-.8688,0;-2.4984,-.8707,0;1.4131,-1.1217,0;1.4123,1.1345,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;-3,-.0056,0;.4262,2.6584,0;4.7428,-.0042,0;-2.9968,-1.7377,0;3.1582,.8139,0;.1231,-1.2959,0;3.1178,-2.1291,0;3.9428,-1.8656,0;-1.2508,.4307,0;-1.2476,-1.3014,0;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;-2.5674,.2452,0;-3.4325,-.2564,0;-3.2508,.4269,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;
Duplicates	ChEBI10058;ChEBI180746_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10058.sdf