CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110353_s0 (11186)

Formula C₂₃H₂₈O₅

MW 384.47

InChIKey DSKNQEPRHSNXMS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.0946

PSA 83.83

MR 110.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.20946

PM7_Total_Energy_ev -4680.09009

PM7_Electronic_Energy_ev -41003.48641

PM7_Dipole_Debye 5.09416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 391.7

PM7_COSMO_Volue_cubic_ang 484.56

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.0285154651729176

OPENEYE_Name (2~{R})-2-(3-hydroxy-4-propanoyl-2,6-dipropyl-phenoxy)-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)Oc2c(cc(c(c2CCC)O)C(=O)CC)CCC

Canonical_SMILES CCCc1cc(C(=O)CC)c(c(c1O[C@H](c1ccccc1)C(=O)O)CCC)O

InChI 1/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)/t22-/m1/s1

AuxInfo 1/1/N:16,17,15,21,22,20,1,2,3,18,19,4,5,6,8,9,10,7,13,11,12,23,14,24,26,25,27,28/E:(8,9)(12,13)(26,27)/F:16,17,15,21,22,20,1,2,3,18,19,4,5,6,8,9,10,7,13,11,12,23,14,24,26,27,25,28/E:(8,9)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;;;;;s9;s10;s13s15;s16s18;s17s19;s8s14;d13;d14;s11;s14;s12s23;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8802,7.0199,0;2.8802,7.017,0;0,2.0104,0;1.3776,6.1494,0;2.8801,5.2819,0;3.3827,6.1524,0;1.875,5.2759,0;3.3802,7.883,0;-1,3.7604,0;5.3802,7.883,0;-.3665,8.1545,0;4.3878,2.6882,0;-.3724,6.1545,0;3.3827,4.4173,0;4.3802,7.883,0;-.3695,7.1545,0;3.8852,3.5528,0;0,3.7604,0;2.8802,8.7491,0;-1.5,2.8944,0;4.3827,6.1539,0;-1.5,4.6264,0;1,3.7604,0;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;5.3802,7.383,0;5.3802,8.383,0;5.8802,7.883,0;.1335,8.1531,0;-.8665,8.156,0;-.365,8.6545,0;3.9555,2.437,0;4.8201,2.9395,0;4.6391,2.256,0;-.8724,6.156,0;-.3739,5.6545,0;2.9504,4.1661,0;3.815,4.6686,0;4.3802,7.383,0;4.3802,8.383,0;-.8695,7.156,0;.1305,7.1531,0;4.3175,3.8041,0;3.453,3.3015,0;0,4.2604,0;4.6334,5.7212,0;-2,4.6264,0;

Duplicates CHEMBL110353_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.sdf

Formula	C₂₃H₂₈O₅
MW	384.47
InChIKey	DSKNQEPRHSNXMS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.0946
PSA	83.83
MR	110.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.20946
PM7_Total_Energy_ev	-4680.09009
PM7_Electronic_Energy_ev	-41003.48641
PM7_Dipole_Debye	5.09416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	391.7
PM7_COSMO_Volue_cubic_ang	484.56
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.0285154651729176
OPENEYE_Name	(2~{R})-2-(3-hydroxy-4-propanoyl-2,6-dipropyl-phenoxy)-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)Oc2c(cc(c(c2CCC)O)C(=O)CC)CCC
Canonical_SMILES	CCCc1cc(C(=O)CC)c(c(c1O[C@H](c1ccccc1)C(=O)O)CCC)O
InChI	1/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H28O5/c1-4-10-16-14-18(19(24)6-3)20(25)17(11-5-2)21(16)28-22(23(26)27)15-12-8-7-9-13-15/h7-9,12-14,22,25H,4-6,10-11H2,1-3H3,(H,26,27)/t22-/m1/s1
AuxInfo	1/1/N:16,17,15,21,22,20,1,2,3,18,19,4,5,6,8,9,10,7,13,11,12,23,14,24,26,25,27,28/E:(8,9)(12,13)(26,27)/F:16,17,15,21,22,20,1,2,3,18,19,4,5,6,8,9,10,7,13,11,12,23,14,24,26,27,25,28/E:(8,9)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;;;;;s9;s10;s13s15;s16s18;s17s19;s8s14;d13;d14;s11;s14;s12s23;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8802,7.0199,0;2.8802,7.017,0;0,2.0104,0;1.3776,6.1494,0;2.8801,5.2819,0;3.3827,6.1524,0;1.875,5.2759,0;3.3802,7.883,0;-1,3.7604,0;5.3802,7.883,0;-.3665,8.1545,0;4.3878,2.6882,0;-.3724,6.1545,0;3.3827,4.4173,0;4.3802,7.883,0;-.3695,7.1545,0;3.8852,3.5528,0;0,3.7604,0;2.8802,8.7491,0;-1.5,2.8944,0;4.3827,6.1539,0;-1.5,4.6264,0;1,3.7604,0;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;5.3802,7.383,0;5.3802,8.383,0;5.8802,7.883,0;.1335,8.1531,0;-.8665,8.156,0;-.365,8.6545,0;3.9555,2.437,0;4.8201,2.9395,0;4.6391,2.256,0;-.8724,6.156,0;-.3739,5.6545,0;2.9504,4.1661,0;3.815,4.6686,0;4.3802,7.383,0;4.3802,8.383,0;-.8695,7.156,0;.1305,7.1531,0;4.3175,3.8041,0;3.453,3.3015,0;0,4.2604,0;4.6334,5.7212,0;-2,4.6264,0;
Duplicates	CHEMBL110353_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110353_s0.sdf