CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188927 (103203)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey KPYMODXRSSIYIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.4727

PSA 54.37

MR 48.6198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.47947

PM7_Total_Energy_ev -2248.21984

PM7_Electronic_Energy_ev -11977.9559

PM7_Dipole_Debye 3.8654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 206.25

PM7_COSMO_Volue_cubic_ang 213.76

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.934083031088083

OPENEYE_Name 4-acetyl-5-hydroxy-2-methyl-6-methylene-cyclohexa-2,4-dien-1-one

SMILES C1=C(C(=O)C(=C)C(=C1C(=O)C)O)C

Canonical_SMILES CC(=O)C1=C(O)C(=C)C(=O)C(=C1)C

InChI 1/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3

InChI_3D 1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3

AuxInfo 1/0/N:9,7,10,1,3,5,8,2,6,4,12,11,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;d1;d2;s4;s3s5;d5;s2;s3;s8;d6;d8;s4;s1;s7;s7;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;1.7328,-.0038,0;-1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;2.1662,.2456,0;

Duplicates ChEBI188927

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	KPYMODXRSSIYIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.4727
PSA	54.37
MR	48.6198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.47947
PM7_Total_Energy_ev	-2248.21984
PM7_Electronic_Energy_ev	-11977.9559
PM7_Dipole_Debye	3.8654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	206.25
PM7_COSMO_Volue_cubic_ang	213.76
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.934083031088083
OPENEYE_Name	4-acetyl-5-hydroxy-2-methyl-6-methylene-cyclohexa-2,4-dien-1-one
SMILES	C1=C(C(=O)C(=C)C(=C1C(=O)C)O)C
Canonical_SMILES	CC(=O)C1=C(O)C(=C)C(=O)C(=C1)C
InChI	1/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3
InChI_3D	1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3
AuxInfo	1/0/N:9,7,10,1,3,5,8,2,6,4,12,11,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;d1;d2;s4;s3s5;d5;s2;s3;s8;d6;d8;s4;s1;s7;s7;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;1.7328,-.0038,0;-1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;2.1662,.2456,0;
Duplicates	ChEBI188927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188927.sdf