CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198550 (2541474)

Formula C₁₃H₁₈O₄

MW 238.28

InChIKey QZCVJPVSUSRNPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

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 1.95

logP 2.6246

PSA 66.76

MR 66.2795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.85911

PM7_Total_Energy_ev -3021.60285

PM7_Electronic_Energy_ev -20312.94454

PM7_Dipole_Debye 2.39169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 259.57

PM7_COSMO_Volue_cubic_ang 294.41

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.4008681057866186

OPENEYE_Name methyl 2,4-dihydroxy-6-isopropyl-3,5-dimethyl-benzoate

SMILES c1(c(c(c(c(c1O)C)O)C)C(C)C)C(=O)OC

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

InChI 1/C13H18O4/c1-6(2)9-7(3)11(14)8(4)12(15)10(9)13(16)17-5/h6,14-15H,1-5H3

InChI_3D 1S/C13H18O4/c1-6(2)9-7(3)11(14)8(4)12(15)10(9)13(16)17-5/h6,14-15H,1-5H3

AuxInfo 1/0/N:10,11,8,9,12,13,3,4,2,1,6,5,7,16,15,14,17/E:(1,2)/rA:35nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;s3;s4;;;;s2s10s11;d7;s5;s6;s7s12;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/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;2.3856,2.3732,0;-1.8805,-1.245,0;-3.2471,-.881,0;-.866,-2.5,0;-2.3818,-.3797,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-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;-2.3132,-1.4956,0;-1.6299,-1.6776,0;-1.4479,-.9944,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-3.6797,-1.1316,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-2.6324,.053,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5198550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.sdf

Formula	C₁₃H₁₈O₄
MW	238.28
InChIKey	QZCVJPVSUSRNPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
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	1.95
logP	2.6246
PSA	66.76
MR	66.2795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.85911
PM7_Total_Energy_ev	-3021.60285
PM7_Electronic_Energy_ev	-20312.94454
PM7_Dipole_Debye	2.39169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	259.57
PM7_COSMO_Volue_cubic_ang	294.41
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.4008681057866186
OPENEYE_Name	methyl 2,4-dihydroxy-6-isopropyl-3,5-dimethyl-benzoate
SMILES	c1(c(c(c(c(c1O)C)O)C)C(C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1c(O)c(C)c(c(c1C(C)C)C)O
InChI	1/C13H18O4/c1-6(2)9-7(3)11(14)8(4)12(15)10(9)13(16)17-5/h6,14-15H,1-5H3
InChI_3D	1S/C13H18O4/c1-6(2)9-7(3)11(14)8(4)12(15)10(9)13(16)17-5/h6,14-15H,1-5H3
AuxInfo	1/0/N:10,11,8,9,12,13,3,4,2,1,6,5,7,16,15,14,17/E:(1,2)/rA:35nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;s3;s4;;;;s2s10s11;d7;s5;s6;s7s12;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/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;2.3856,2.3732,0;-1.8805,-1.245,0;-3.2471,-.881,0;-.866,-2.5,0;-2.3818,-.3797,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-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;-2.3132,-1.4956,0;-1.6299,-1.6776,0;-1.4479,-.9944,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-3.6797,-1.1316,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-2.6324,.053,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5198550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198550.sdf