CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182207 (97424)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey QCEVKSVMCRLLPS-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.5012

PSA 66.76

MR 51.6995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.61706

PM7_Total_Energy_ev -2571.87576

PM7_Electronic_Energy_ev -14478.85282

PM7_Dipole_Debye 2.83454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 220.07

PM7_COSMO_Volue_cubic_ang 231.68

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.502901369940241

OPENEYE_Name methyl 4,6-dihydroxy-2,3-dimethyl-benzoate

SMILES c1c(c(c(c(c1O)C)C)C(=O)OC)O

Canonical_SMILES COC(=O)c1c(O)cc(c(c1C)C)O

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

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

AuxInfo 1/0/N:9,8,10,1,4,3,6,5,2,7,13,12,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;s3;s4;;d7;s5;s6;s7s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;-1.735,2.0001,0;-.866,-2.5,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	QCEVKSVMCRLLPS-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.5012
PSA	66.76
MR	51.6995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.61706
PM7_Total_Energy_ev	-2571.87576
PM7_Electronic_Energy_ev	-14478.85282
PM7_Dipole_Debye	2.83454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	220.07
PM7_COSMO_Volue_cubic_ang	231.68
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.502901369940241
OPENEYE_Name	methyl 4,6-dihydroxy-2,3-dimethyl-benzoate
SMILES	c1c(c(c(c(c1O)C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(O)cc(c(c1C)C)O
InChI	1/C10H12O4/c1-5-6(2)9(10(13)14-3)8(12)4-7(5)11/h4,11-12H,1-3H3
InChI_3D	1S/C10H12O4/c1-5-6(2)9(10(13)14-3)8(12)4-7(5)11/h4,11-12H,1-3H3
AuxInfo	1/0/N:9,8,10,1,4,3,6,5,2,7,13,12,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;s3;s4;;d7;s5;s6;s7s10;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:.8675,1.5027,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;-1.735,2.0001,0;-.866,-2.5,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182207.sdf