CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10061_s0 (4626)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey DPSCQKGSAHTWSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.3513

PSA 69.67

MR 81.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.46742

PM7_Total_Energy_ev -3861.58631

PM7_Electronic_Energy_ev -28817.97011

PM7_Dipole_Debye 5.04604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 327.78

PM7_COSMO_Volue_cubic_ang 383.2

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.699656826853666

OPENEYE_Name [(1~{R})-1-[(3~{a}~{R},7~{S},8~{a}~{S})-7-methyl-3-methylene-2-oxo-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-6-yl]-3-oxo-butyl] acetate

SMILES C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)C(CC(=O)C)OC(=O)C

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

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

InChI_3D 1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16+/m0/s1

AuxInfo 1/0/N:15,13,5,14,1,8,9,16,10,6,3,7,2,11,12,17,4,19,20,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;s1;;s2s9;s3s8;s9s11;s6;s7;s10;s6;s2s16;d4;d6;d7;s4s12;s7s17;s1;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-3,-.0056,0;-1.8632,-1.5035,0;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;-1.8614,-2.5035,0;.4262,2.6584,0;-2,-.0037,0;-1,-.0019,0;4.7428,-.0042,0;-3.4984,-.8726,0;-2.7302,-1.0051,0;3.1582,.8139,0;-.9981,-1.0019,0;.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;-2.3614,-2.5044,0;-1.3614,-2.5025,0;-1.8604,-3.0035,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-1.9991,-.5037,0;-2.0009,.4963,0;-1.0009,.4981,0;

Duplicates ChEBI10061_s0;ChEBI10071

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	DPSCQKGSAHTWSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.3513
PSA	69.67
MR	81.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.46742
PM7_Total_Energy_ev	-3861.58631
PM7_Electronic_Energy_ev	-28817.97011
PM7_Dipole_Debye	5.04604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	327.78
PM7_COSMO_Volue_cubic_ang	383.2
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.699656826853666
OPENEYE_Name	[(1~{R})-1-[(3~{a}~{R},7~{S},8~{a}~{S})-7-methyl-3-methylene-2-oxo-4,7,8,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-6-yl]-3-oxo-butyl] acetate
SMILES	C1=C(C(CC2C(C1)C(=C)C(=O)O2)C)C(CC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)C[C@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C
InChI	1/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
InChI_3D	1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16+/m0/s1
AuxInfo	1/0/N:15,13,5,14,1,8,9,16,10,6,3,7,2,11,12,17,4,19,20,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;s1;;s2s9;s3s8;s9s11;s6;s7;s10;s6;s2s16;d4;d6;d7;s4s12;s7s17;s1;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:.434,-.9043,0;;3.15,-.8066,0;3.7428,.0008,0;3.4543,-1.7592,0;-3,-.0056,0;-1.8632,-1.5035,0;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;-1.8614,-2.5035,0;.4262,2.6584,0;-2,-.0037,0;-1,-.0019,0;4.7428,-.0042,0;-3.4984,-.8726,0;-2.7302,-1.0051,0;3.1582,.8139,0;-.9981,-1.0019,0;.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;-2.3614,-2.5044,0;-1.3614,-2.5025,0;-1.8604,-3.0035,0;-.0738,2.6568,0;.9262,2.66,0;.4246,3.1584,0;-1.9991,-.5037,0;-2.0009,.4963,0;-1.0009,.4981,0;
Duplicates	ChEBI10061_s0;ChEBI10071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10061_s0.sdf