CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108974_s0 (9608)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey JYVAVMBMZCISJE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.2947

PSA 72.83

MR 85.2113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.32966

PM7_Total_Energy_ev -3930.21836

PM7_Electronic_Energy_ev -28520.13325

PM7_Dipole_Debye 3.78097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 327.88

PM7_COSMO_Volue_cubic_ang 376.66

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 3.0433475977653632

OPENEYE_Name (2~{R})-2-(4-methoxycarbonyl-2,6-dimethyl-phenoxy)-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)Oc2c(cc(cc2C)C(=O)OC)C

Canonical_SMILES COC(=O)c1cc(C)c(c(c1)C)O[C@H](c1ccccc1)C(=O)O

InChI 1/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)/t16-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,10,11,9,8,12,18,14,13,20,21,19,23,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/F:15,16,17,1,2,3,4,5,6,7,10,11,9,8,12,18,14,13,21,20,19,23,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;s10;s11;;s9s14;d13;d14;s14;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8802,7.0199,0;-3.3827,6.1524,0;-2.8802,7.017,0;0,2.0104,0;-1.3776,6.1494,0;-2.8801,5.2819,0;-1.875,5.2759,0;-3.3802,7.883,0;1,3.7604,0;-.3776,6.1523,0;-3.7596,3.7689,0;-3.3802,9.6151,0;0,3.7604,0;-4.3802,7.883,0;1.5,2.8944,0;1.5,4.6264,0;-1,3.7604,0;-2.8802,8.7491,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6308,7.4533,0;-3.8827,6.1531,0;-.3791,6.6523,0;-.3761,5.6523,0;.1224,6.1538,0;-3.3273,3.5176,0;-4.1919,4.0202,0;-4.0109,3.3366,0;-2.9472,9.8651,0;-3.8132,9.3651,0;-3.6302,10.0481,0;0,4.2604,0;2,4.6264,0;

Duplicates CHEMBL108974_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	JYVAVMBMZCISJE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.2947
PSA	72.83
MR	85.2113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.32966
PM7_Total_Energy_ev	-3930.21836
PM7_Electronic_Energy_ev	-28520.13325
PM7_Dipole_Debye	3.78097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	327.88
PM7_COSMO_Volue_cubic_ang	376.66
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	3.0433475977653632
OPENEYE_Name	(2~{R})-2-(4-methoxycarbonyl-2,6-dimethyl-phenoxy)-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)Oc2c(cc(cc2C)C(=O)OC)C
Canonical_SMILES	COC(=O)c1cc(C)c(c(c1)C)O[C@H](c1ccccc1)C(=O)O
InChI	1/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H18O5/c1-11-9-14(18(21)22-3)10-12(2)15(11)23-16(17(19)20)13-7-5-4-6-8-13/h4-10,16H,1-3H3,(H,19,20)/t16-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,10,11,9,8,12,18,14,13,20,21,19,23,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/F:15,16,17,1,2,3,4,5,6,7,10,11,9,8,12,18,14,13,21,20,19,23,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;s10;s11;;s9s14;d13;d14;s14;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8802,7.0199,0;-3.3827,6.1524,0;-2.8802,7.017,0;0,2.0104,0;-1.3776,6.1494,0;-2.8801,5.2819,0;-1.875,5.2759,0;-3.3802,7.883,0;1,3.7604,0;-.3776,6.1523,0;-3.7596,3.7689,0;-3.3802,9.6151,0;0,3.7604,0;-4.3802,7.883,0;1.5,2.8944,0;1.5,4.6264,0;-1,3.7604,0;-2.8802,8.7491,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6308,7.4533,0;-3.8827,6.1531,0;-.3791,6.6523,0;-.3761,5.6523,0;.1224,6.1538,0;-3.3273,3.5176,0;-4.1919,4.0202,0;-4.0109,3.3366,0;-2.9472,9.8651,0;-3.8132,9.3651,0;-3.6302,10.0481,0;0,4.2604,0;2,4.6264,0;
Duplicates	CHEMBL108974_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108974_s0.sdf