CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110725_s0 (11604)

Formula C₂₂H₂₆O₅

MW 370.44

InChIKey JVBKTIFDZAGSRW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

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 4.75

logP 4.5829

PSA 72.83

MR 104.439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.56309

PM7_Total_Energy_ev -4529.99988

PM7_Electronic_Energy_ev -38258.25807

PM7_Dipole_Debye 3.63531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 382.48

PM7_COSMO_Volue_cubic_ang 467.03

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 3.010049206437912

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

SMILES c1ccc(cc1)C(C(=O)O)Oc2c(cc(cc2CCC)C(=O)OC)CCC

Canonical_SMILES CCCc1cc(cc(c1O[C@H](c1ccccc1)C(=O)O)CCC)C(=O)OC

InChI 1/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)/t20-/m1/s1

AuxInfo 1/1/N:15,16,17,20,21,1,2,3,18,19,4,5,6,7,9,10,11,8,12,22,14,13,24,25,23,27,26/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(23,24)/F:15,16,17,20,21,1,2,3,18,19,4,5,6,7,9,10,11,8,12,22,14,13,25,24,23,27,26/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;s10;s11;s15s18;s16s19;s9s14;d13;d14;s14;s12s22;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/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;-.3665,8.1545,0;4.3878,2.6882,0;3.3802,9.6151,0;-.3724,6.1545,0;3.3827,4.4173,0;-.3695,7.1545,0;3.8852,3.5528,0;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;.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;2.9472,9.8651,0;3.8132,9.3651,0;3.6302,10.0481,0;-.8724,6.156,0;-.3739,5.6545,0;2.9504,4.1661,0;3.815,4.6686,0;-.8695,7.156,0;.1305,7.1531,0;4.3175,3.8041,0;3.453,3.3015,0;0,4.2604,0;-2,4.6264,0;

Duplicates CHEMBL110725_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.sdf

Formula	C₂₂H₂₆O₅
MW	370.44
InChIKey	JVBKTIFDZAGSRW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
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	4.75
logP	4.5829
PSA	72.83
MR	104.439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.56309
PM7_Total_Energy_ev	-4529.99988
PM7_Electronic_Energy_ev	-38258.25807
PM7_Dipole_Debye	3.63531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	382.48
PM7_COSMO_Volue_cubic_ang	467.03
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	3.010049206437912
OPENEYE_Name	(2~{R})-2-(4-methoxycarbonyl-2,6-dipropyl-phenoxy)-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)Oc2c(cc(cc2CCC)C(=O)OC)CCC
Canonical_SMILES	CCCc1cc(cc(c1O[C@H](c1ccccc1)C(=O)O)CCC)C(=O)OC
InChI	1/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H26O5/c1-4-9-16-13-18(22(25)26-3)14-17(10-5-2)19(16)27-20(21(23)24)15-11-7-6-8-12-15/h6-8,11-14,20H,4-5,9-10H2,1-3H3,(H,23,24)/t20-/m1/s1
AuxInfo	1/1/N:15,16,17,20,21,1,2,3,18,19,4,5,6,7,9,10,11,8,12,22,14,13,24,25,23,27,26/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)(23,24)/F:15,16,17,20,21,1,2,3,18,19,4,5,6,7,9,10,11,8,12,22,14,13,25,24,23,27,26/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;;s10;s11;s15s18;s16s19;s9s14;d13;d14;s14;s12s22;s13s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/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;-.3665,8.1545,0;4.3878,2.6882,0;3.3802,9.6151,0;-.3724,6.1545,0;3.3827,4.4173,0;-.3695,7.1545,0;3.8852,3.5528,0;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;.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;2.9472,9.8651,0;3.8132,9.3651,0;3.6302,10.0481,0;-.8724,6.156,0;-.3739,5.6545,0;2.9504,4.1661,0;3.815,4.6686,0;-.8695,7.156,0;.1305,7.1531,0;4.3175,3.8041,0;3.453,3.3015,0;0,4.2604,0;-2,4.6264,0;
Duplicates	CHEMBL110725_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110725_s0.sdf