CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39107_s0 (12649)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey IVGYSSJKFLEVIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.7689

PSA 37.3

MR 52.8168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.96208

PM7_Total_Energy_ev -2129.61868

PM7_Electronic_Energy_ev -12003.08445

PM7_Dipole_Debye 3.80646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 229.67

PM7_COSMO_Volue_cubic_ang 238.74

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.5853796651257186

OPENEYE_Name (4~{R})-4-hydroxy-3-methyl-2-[(2~{E})-penta-2,4-dienyl]cyclopent-2-en-1-one

SMILES C1(=C(C(CC1=O)O)C)CC=CC=C

Canonical_SMILES C=C/C=C/CC1=C(C)[C@@H](CC1=O)O

InChI 1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3

InChI_3D 1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+/t10-/m1/s1

AuxInfo 1/0/N:4,10,5,6,7,11,8,2,1,9,3,13,12/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;w6;s3;s2s8;s2;s1s7;d3;s9;s4;s4;s5;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s13;/rC:;-.3065,.9519,0;1.0014,0,0;-.9555,-4.2529,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;-1.1777,-1.6165,0;1.3131,.9519,0;.5007,1.5426,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5883,-.8097,0;-.17,2.2843,0;-1.25,-4.657,0;-.4583,-4.3058,0;-1.8582,-3.2859,0;-.275,-2.5835,0;-1.6749,-1.5635,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.993,-.5138,0;-.1847,-1.1027,0;-.0166,2.7602,0;

Duplicates ChEBI39107_s0;ChEBI39109_s0;ChEBI39110_s0;ChEBI39111

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	IVGYSSJKFLEVIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.7689
PSA	37.3
MR	52.8168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.96208
PM7_Total_Energy_ev	-2129.61868
PM7_Electronic_Energy_ev	-12003.08445
PM7_Dipole_Debye	3.80646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	229.67
PM7_COSMO_Volue_cubic_ang	238.74
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.5853796651257186
OPENEYE_Name	(4~{R})-4-hydroxy-3-methyl-2-[(2~{E})-penta-2,4-dienyl]cyclopent-2-en-1-one
SMILES	C1(=C(C(CC1=O)O)C)CC=CC=C
Canonical_SMILES	C=C/C=C/CC1=C(C)[C@@H](CC1=O)O
InChI	1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3
InChI_3D	1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+/t10-/m1/s1
AuxInfo	1/0/N:4,10,5,6,7,11,8,2,1,9,3,13,12/rA:27cCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s5;w6;s3;s2s8;s2;s1s7;d3;s9;s4;s4;s5;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s13;/rC:;-.3065,.9519,0;1.0014,0,0;-.9555,-4.2529,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;-1.1777,-1.6165,0;1.3131,.9519,0;.5007,1.5426,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5883,-.8097,0;-.17,2.2843,0;-1.25,-4.657,0;-.4583,-4.3058,0;-1.8582,-3.2859,0;-.275,-2.5835,0;-1.6749,-1.5635,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.993,-.5138,0;-.1847,-1.1027,0;-.0166,2.7602,0;
Duplicates	ChEBI39107_s0;ChEBI39109_s0;ChEBI39110_s0;ChEBI39111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39107_s0.sdf