CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190006 (2532168)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey NFOYUIJPDGGFQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.4734

PSA 57.53

MR 59.7545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.11079

PM7_Total_Energy_ev -2548.98808

PM7_Electronic_Energy_ev -15033.244

PM7_Dipole_Debye 5.21005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 242.78

PM7_COSMO_Volue_cubic_ang 251.08

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.8160001190759703

OPENEYE_Name (~{E})-1-(2,4-dihydroxy-3,5-dimethyl-phenyl)but-2-en-1-one

SMILES c1c(c(c(c(c1C)O)C)O)C(=O)C=CC

Canonical_SMILES C/C=C/C(=O)c1cc(C)c(c(c1O)C)O

InChI 1/C12H14O3/c1-4-5-10(13)9-6-7(2)11(14)8(3)12(9)15/h4-6,14-15H,1-3H3

InChI_3D 1S/C12H14O3/c1-4-5-10(13)9-6-7(2)11(14)8(3)12(9)15/h4-6,14-15H,1-3H3/b5-4+

AuxInfo 1/0/N:12,10,11,8,7,1,3,4,2,9,6,5,13,15,14/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s2s7;s3;s4;s8;d9;s5;s6;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;-.866,-2.5,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7321,-3,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.299,-1.25,0;-.433,-2.75,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.1651,-3.25,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5190006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	NFOYUIJPDGGFQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.4734
PSA	57.53
MR	59.7545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.11079
PM7_Total_Energy_ev	-2548.98808
PM7_Electronic_Energy_ev	-15033.244
PM7_Dipole_Debye	5.21005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	242.78
PM7_COSMO_Volue_cubic_ang	251.08
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.8160001190759703
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-3,5-dimethyl-phenyl)but-2-en-1-one
SMILES	c1c(c(c(c(c1C)O)C)O)C(=O)C=CC
Canonical_SMILES	C/C=C/C(=O)c1cc(C)c(c(c1O)C)O
InChI	1/C12H14O3/c1-4-5-10(13)9-6-7(2)11(14)8(3)12(9)15/h4-6,14-15H,1-3H3
InChI_3D	1S/C12H14O3/c1-4-5-10(13)9-6-7(2)11(14)8(3)12(9)15/h4-6,14-15H,1-3H3/b5-4+
AuxInfo	1/0/N:12,10,11,8,7,1,3,4,2,9,6,5,13,15,14/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s2s7;s3;s4;s8;d9;s5;s6;s1;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;-.866,-2.5,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7321,-3,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.299,-1.25,0;-.433,-2.75,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.1651,-3.25,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5190006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190006.sdf