CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188926 (103202)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey NZEIRBAZKZISJD-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.1011

PSA 77.76

MR 51.7763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.99284

PM7_Total_Energy_ev -2571.77097

PM7_Electronic_Energy_ev -14420.39022

PM7_Dipole_Debye 4.60399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 219.15

PM7_COSMO_Volue_cubic_ang 228.19

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.9304435916890395

OPENEYE_Name 1-[2,4-dihydroxy-3-(hydroxymethyl)-5-methyl-phenyl]ethanone

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

Canonical_SMILES OCc1c(O)c(cc(c1O)C)C(=O)C

InChI 1/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3

InChI_3D 1S/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3

AuxInfo 1/0/N:8,9,1,10,3,7,2,4,6,5,14,11,13,12/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;s4;d7;s5;s6;s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;2.604,2.9976,0;

Duplicates ChEBI188926

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	NZEIRBAZKZISJD-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.1011
PSA	77.76
MR	51.7763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.99284
PM7_Total_Energy_ev	-2571.77097
PM7_Electronic_Energy_ev	-14420.39022
PM7_Dipole_Debye	4.60399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	219.15
PM7_COSMO_Volue_cubic_ang	228.19
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.9304435916890395
OPENEYE_Name	1-[2,4-dihydroxy-3-(hydroxymethyl)-5-methyl-phenyl]ethanone
SMILES	c1c(c(c(c(c1C)O)CO)O)C(=O)C
Canonical_SMILES	OCc1c(O)c(cc(c1O)C)C(=O)C
InChI	1/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3
InChI_3D	1S/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3
AuxInfo	1/0/N:8,9,1,10,3,7,2,4,6,5,14,11,13,12/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;s3;s7;s4;d7;s5;s6;s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;.866,-1.5,0;1.735,2.0001,0;-.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;-1.3001,.2469,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;-.433,3.2604,0;2.604,2.9976,0;
Duplicates	ChEBI188926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188926.sdf