CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36647 (11927)

Formula C₁₀H₁₁O₄

MW 195.19

InChIKey ZHDLAGPONFNQMZ-UDMQHXJTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.9194

PSA 77.76

MR 52.0273

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.64707

PM7_Total_Energy_ev -2560.55271

PM7_Electronic_Energy_ev -14077.94372

PM7_Dipole_Debye 12.70394

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.46

PM7_LUMO_Energy_ev 3.276

PM7_COSMO_Area_square_ang 214.45

PM7_COSMO_Volue_cubic_ang 224.95

PM7_Electron_Affinity_ev -3.276

PM7_Ionization_Energy_ev 5.46

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -1.092

PM7_Electronigativity_ev 1.092

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 0.1365

OPENEYE_Name 2,3-dihydroxy-4-isopropyl-benzoate

SMILES c1cc(c(c(c1C(=O)[O-])O)O)C(C)C

Canonical_SMILES CC(c1ccc(c(c1O)O)C(=O)O)C

InChI 1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1/fC10H11O4/q-1

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

AuxInfo 1/1/N:8,9,2,1,10,4,3,6,5,7,14,13,11,12/E:(1,2)(13,14)/F:m/E:m/rA:25nCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;s4s8s9;s7;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates ChEBI36647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.sdf

Formula	C₁₀H₁₁O₄
MW	195.19
InChIKey	ZHDLAGPONFNQMZ-UDMQHXJTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.9194
PSA	77.76
MR	52.0273
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.64707
PM7_Total_Energy_ev	-2560.55271
PM7_Electronic_Energy_ev	-14077.94372
PM7_Dipole_Debye	12.70394
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.46
PM7_LUMO_Energy_ev	3.276
PM7_COSMO_Area_square_ang	214.45
PM7_COSMO_Volue_cubic_ang	224.95
PM7_Electron_Affinity_ev	-3.276
PM7_Ionization_Energy_ev	5.46
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-1.092
PM7_Electronigativity_ev	1.092
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	0.1365
OPENEYE_Name	2,3-dihydroxy-4-isopropyl-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])O)O)C(C)C
Canonical_SMILES	CC(c1ccc(c(c1O)O)C(=O)O)C
InChI	1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1/fC10H11O4/q-1
InChI_3D	1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)
AuxInfo	1/1/N:8,9,2,1,10,4,3,6,5,7,14,13,11,12/E:(1,2)(13,14)/F:m/E:m/rA:25nCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;s4s8s9;s7;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	ChEBI36647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36647.sdf