CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5955 (2582)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey WOFDWNOSFDVCDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

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 2.79

logP 3.8951

PSA 39.44

MR 70.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.55037

PM7_Total_Energy_ev -3025.04325

PM7_Electronic_Energy_ev -21620.41369

PM7_Dipole_Debye 4.63415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 286.99

PM7_COSMO_Volue_cubic_ang 332.99

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 1.8466356733817364

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

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

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

InChI 1/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3

InChI_3D 1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1

AuxInfo 1/0/N:11,12,10,6,1,7,2,14,13,3,15,4,5,8,9,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s4s6;s7;s9;;;s5s9;s5;s11s12s14;d5;s2s3;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.7245,-1.9098,0;2.3309,-.14,0;3.1973,-.6424,0;1.5883,-.8097,0;2.9896,-1.6222,0;2.9889,-2.6222,0;5.6243,-4.1436,0;6.9446,-4.6505,0;4.73,-1.8052,0;6.1312,-2.8234,0;6.5379,-3.7369,0;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;2.6251,.2642,0;1.9593,.1946,0;3.6728,-.797,0;3.4011,-.1858,0;1.1545,-1.0583,0;2.4889,-2.6218,0;3.4889,-2.6225,0;2.9885,-3.1222,0;5.421,-3.6868,0;5.8277,-4.6004,0;5.1675,-4.347,0;6.4878,-4.8539,0;7.4014,-4.4472,0;7.1479,-5.1073,0;4.6777,-2.3025,0;4.7823,-1.3079,0;5.6744,-3.0267,0;6.588,-2.62,0;6.9947,-3.5336,0;

Duplicates ChEBI5955;ChEBI137722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	WOFDWNOSFDVCDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
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	2.79
logP	3.8951
PSA	39.44
MR	70.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.55037
PM7_Total_Energy_ev	-3025.04325
PM7_Electronic_Energy_ev	-21620.41369
PM7_Dipole_Debye	4.63415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	286.99
PM7_COSMO_Volue_cubic_ang	332.99
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	1.8466356733817364
OPENEYE_Name	1-[(2~{S},5~{R})-5-(3-furyl)-2-methyl-tetrahydrofuran-2-yl]-4-methyl-pentan-2-one
SMILES	c1cocc1C2CCC(O2)(C)CC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)C[C@]1(C)CC[C@@H](O1)c1cocc1)C
InChI	1/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3
InChI_3D	1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1
AuxInfo	1/0/N:11,12,10,6,1,7,2,14,13,3,15,4,5,8,9,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s6;s4s6;s7;s9;;;s5s9;s5;s11s12s14;d5;s2s3;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.7245,-1.9098,0;2.3309,-.14,0;3.1973,-.6424,0;1.5883,-.8097,0;2.9896,-1.6222,0;2.9889,-2.6222,0;5.6243,-4.1436,0;6.9446,-4.6505,0;4.73,-1.8052,0;6.1312,-2.8234,0;6.5379,-3.7369,0;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;2.6251,.2642,0;1.9593,.1946,0;3.6728,-.797,0;3.4011,-.1858,0;1.1545,-1.0583,0;2.4889,-2.6218,0;3.4889,-2.6225,0;2.9885,-3.1222,0;5.421,-3.6868,0;5.8277,-4.6004,0;5.1675,-4.347,0;6.4878,-4.8539,0;7.4014,-4.4472,0;7.1479,-5.1073,0;4.6777,-2.3025,0;4.7823,-1.3079,0;5.6744,-3.0267,0;6.588,-2.62,0;6.9947,-3.5336,0;
Duplicates	ChEBI5955;ChEBI137722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5955.sdf