CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2404 (580)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey OJOBTAOGJIWAGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.612

PSA 55.76

MR 51.6435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.53945

PM7_Total_Energy_ev -2570.51588

PM7_Electronic_Energy_ev -14274.23867

PM7_Dipole_Debye 3.75508

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 225.86

PM7_COSMO_Volue_cubic_ang 230.27

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.719076653672798

OPENEYE_Name 1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

SMILES c1c(cc(c(c1OC)O)OC)C(=O)C

Canonical_SMILES COc1cc(cc(c1O)OC)C(=O)C

InChI 1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

InChI_3D 1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,7,3,4,5,6,11,12,13,14/E:(2,3)(4,5)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;;;d7;s6;s4s9;s5s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;-.866,-1.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI2404

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	OJOBTAOGJIWAGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.612
PSA	55.76
MR	51.6435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.53945
PM7_Total_Energy_ev	-2570.51588
PM7_Electronic_Energy_ev	-14274.23867
PM7_Dipole_Debye	3.75508
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	225.86
PM7_COSMO_Volue_cubic_ang	230.27
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.719076653672798
OPENEYE_Name	1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone
SMILES	c1c(cc(c(c1OC)O)OC)C(=O)C
Canonical_SMILES	COc1cc(cc(c1O)OC)C(=O)C
InChI	1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
InChI_3D	1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,7,3,4,5,6,11,12,13,14/E:(2,3)(4,5)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;;;d7;s6;s4s9;s5s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;-.866,-1.5,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI2404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2404.sdf