CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4367 (1718)

Formula C₁₅H₁₈O₂

MW 230.31

InChIKey UFRHZDWJDMQBIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.9984

PSA 30.21

MR 69.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.36632

PM7_Total_Energy_ev -2674.90301

PM7_Electronic_Energy_ev -18250.73822

PM7_Dipole_Debye 3.13014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 266.58

PM7_COSMO_Volue_cubic_ang 303.93

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.4742845316398276

OPENEYE_Name 1-[(5~{S})-2-(3-furyl)-5-methyl-cyclopenten-1-yl]-3-methyl-but-2-en-1-one

SMILES c1cocc1C2=C(C(CC2)C)C(=O)C=C(C)C

Canonical_SMILES CC(=CC(=O)C1=C(CC[C@@H]1C)c1cocc1)C

InChI 1/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3

InChI_3D 1S/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:13,14,15,11,10,1,2,7,3,9,12,4,5,8,6,16,17/E:(1,2)/rA:35cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;;s6s7;d7;s5;s10;s6s11;s9;s9;s12;d8;s2s3;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.5897,-.8098,0;4.173,-.1075,0;3.1786,-.0016,0;4.7619,.7007,0;1.2765,-1.7616,0;2.0889,-2.3524,0;2.8961,-1.7617,0;4.3564,1.6148,0;5.7563,.5948,0;3.7732,-3.2761,0;2.7732,.9125,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.3757,-.5646,0;1.0261,-2.1944,0;.8201,-1.5575,0;2.4243,-2.7232,0;1.7547,-2.7242,0;3.3531,-1.5587,0;3.8994,1.4121,0;4.8135,1.8175,0;4.1537,2.0719,0;5.8092,1.092,0;5.7033,.0976,0;6.2535,.5418,0;4.2059,-3.0255,0;3.3405,-3.5267,0;4.0238,-3.7088,0;

Duplicates ChEBI4367

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.sdf

Formula	C₁₅H₁₈O₂
MW	230.31
InChIKey	UFRHZDWJDMQBIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.9984
PSA	30.21
MR	69.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.36632
PM7_Total_Energy_ev	-2674.90301
PM7_Electronic_Energy_ev	-18250.73822
PM7_Dipole_Debye	3.13014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	266.58
PM7_COSMO_Volue_cubic_ang	303.93
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.4742845316398276
OPENEYE_Name	1-[(5~{S})-2-(3-furyl)-5-methyl-cyclopenten-1-yl]-3-methyl-but-2-en-1-one
SMILES	c1cocc1C2=C(C(CC2)C)C(=O)C=C(C)C
Canonical_SMILES	CC(=CC(=O)C1=C(CC[C@@H]1C)c1cocc1)C
InChI	1/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3
InChI_3D	1S/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:13,14,15,11,10,1,2,7,3,9,12,4,5,8,6,16,17/E:(1,2)/rA:35cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;;s6s7;d7;s5;s10;s6s11;s9;s9;s12;d8;s2s3;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.5897,-.8098,0;4.173,-.1075,0;3.1786,-.0016,0;4.7619,.7007,0;1.2765,-1.7616,0;2.0889,-2.3524,0;2.8961,-1.7617,0;4.3564,1.6148,0;5.7563,.5948,0;3.7732,-3.2761,0;2.7732,.9125,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.3757,-.5646,0;1.0261,-2.1944,0;.8201,-1.5575,0;2.4243,-2.7232,0;1.7547,-2.7242,0;3.3531,-1.5587,0;3.8994,1.4121,0;4.8135,1.8175,0;4.1537,2.0719,0;5.8092,1.092,0;5.7033,.0976,0;6.2535,.5418,0;4.2059,-3.0255,0;3.3405,-3.5267,0;4.0238,-3.7088,0;
Duplicates	ChEBI4367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4367.sdf