CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4368 (1719)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey QQYXBLIHHIHFCW-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 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.8152

PSA 39.44

MR 70.479

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.39496

PM7_Total_Energy_ev -2997.5556

PM7_Electronic_Energy_ev -20861.57476

PM7_Dipole_Debye 4.19823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 283.13

PM7_COSMO_Volue_cubic_ang 324.65

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.0318228212230984

OPENEYE_Name 1-[(2~{R},5~{S})-5-(3-furyl)-2-methyl-tetrahydrofuran-2-yl]-4-methyl-pent-3-en-2-one

SMILES c1cocc1C2CCC(O2)(C)CC(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)C[C@@]1(C)CC[C@H](O1)c1cocc1)C

InChI 1/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3

InChI_3D 1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1

AuxInfo 1/0/N:12,13,14,8,1,9,2,5,15,3,6,4,7,10,11,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;s8;s4s8;s9;s6;s6;s11;s7s11;d7;s2s3;s10s11;s1;s2;s3;s5;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.1312,-2.8234,0;7.1257,-2.928,0;5.7245,-1.9098,0;2.3309,-.14,0;3.1973,-.6424,0;1.5883,-.8097,0;2.9896,-1.6222,0;7.5324,-3.8415,0;7.7136,-2.119,0;2.9889,-2.6222,0;4.73,-1.8052,0;6.3124,-1.1008,0;.5008,1.5426,0;1.9904,-1.7258,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.8373,-3.2279,0;2.6251,.2642,0;1.9593,.1946,0;3.6728,-.797,0;3.4011,-.1858,0;1.1545,-1.0583,0;7.0756,-4.0449,0;7.7357,-4.2983,0;7.9892,-3.6382,0;8.1181,-2.4129,0;7.3091,-1.8251,0;8.0075,-1.7145,0;2.4889,-2.6218,0;3.4889,-2.6225,0;2.9885,-3.1222,0;4.7823,-1.3079,0;4.6777,-2.3025,0;

Duplicates ChEBI4368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	QQYXBLIHHIHFCW-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	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.8152
PSA	39.44
MR	70.479
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.39496
PM7_Total_Energy_ev	-2997.5556
PM7_Electronic_Energy_ev	-20861.57476
PM7_Dipole_Debye	4.19823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	283.13
PM7_COSMO_Volue_cubic_ang	324.65
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.0318228212230984
OPENEYE_Name	1-[(2~{R},5~{S})-5-(3-furyl)-2-methyl-tetrahydrofuran-2-yl]-4-methyl-pent-3-en-2-one
SMILES	c1cocc1C2CCC(O2)(C)CC(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)C[C@@]1(C)CC[C@H](O1)c1cocc1)C
InChI	1/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3
InChI_3D	1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1
AuxInfo	1/0/N:12,13,14,8,1,9,2,5,15,3,6,4,7,10,11,16,17,18/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;s8;s4s8;s9;s6;s6;s11;s7s11;d7;s2s3;s10s11;s1;s2;s3;s5;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;6.1312,-2.8234,0;7.1257,-2.928,0;5.7245,-1.9098,0;2.3309,-.14,0;3.1973,-.6424,0;1.5883,-.8097,0;2.9896,-1.6222,0;7.5324,-3.8415,0;7.7136,-2.119,0;2.9889,-2.6222,0;4.73,-1.8052,0;6.3124,-1.1008,0;.5008,1.5426,0;1.9904,-1.7258,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.8373,-3.2279,0;2.6251,.2642,0;1.9593,.1946,0;3.6728,-.797,0;3.4011,-.1858,0;1.1545,-1.0583,0;7.0756,-4.0449,0;7.7357,-4.2983,0;7.9892,-3.6382,0;8.1181,-2.4129,0;7.3091,-1.8251,0;8.0075,-1.7145,0;2.4889,-2.6218,0;3.4889,-2.6225,0;2.9885,-3.1222,0;4.7823,-1.3079,0;4.6777,-2.3025,0;
Duplicates	ChEBI4368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4368.sdf