CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109638 (10364)

Formula C₂₆H₂₅ClO₆

MW 468.93

InChIKey LNHVXGYUBBGCLW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 6.1485

PSA 74.22

MR 125.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.95083

PM7_Total_Energy_ev -5568.80803

PM7_Electronic_Energy_ev -52080.58386

PM7_Dipole_Debye 3.10666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 405.49

PM7_COSMO_Volue_cubic_ang 553.6

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.2614119272392355

OPENEYE_Name (2~{R})-7-[3-(2-chloro-4-phenoxy-phenoxy)propoxy]-2-methyl-chromane-2-carboxylic acid

SMILES c1ccc(cc1)Oc2ccc(c(c2)Cl)OCCCOc3ccc4c(c3)OC(CC4)(C(=O)O)C

Canonical_SMILES OC(=O)[C@@]1(C)CCc2c(O1)cc(cc2)OCCCOc1ccc(cc1Cl)Oc1ccccc1

InChI 1/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)/t26-/m1/s1

AuxInfo 1/1/N:23,1,2,3,24,5,6,4,7,8,9,20,21,25,26,11,10,12,14,15,16,18,17,13,19,22,33,27,29,31,32,30,28/E:(3,4)(6,7)(28,29)/F:23,1,2,3,24,5,6,4,7,8,9,20,21,25,26,11,10,12,14,15,16,18,17,13,19,22,33,29,27,31,32,30,28/E:(3,4)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10d12;d5s6;s7d10;s8d11;s9;s11d17;;s12;s20;s19s21;s22;;s24;s24;d19;s13s22;s19;s14s16;s15s25;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-7.7882,5.2569,0;-6.9214,4.7581,0;-8.6564,4.7606,0;.868,-.4978,0;-6.9228,3.7529,0;-8.6578,3.7554,0;;-6.0607,1.4928,0;-5.1932,.9953,0;.868,1.5138,0;-6.9281,-.0099,0;1.736,-.0012,0;1.7374,1.0057,0;-7.791,3.2465,0;0,1.0057,0;-6.9282,.9953,0;-5.1931,-.0099,0;-6.0606,-.5176,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-7.7935,1.4965,0;-.8675,1.5031,0;-4.3256,-.5073,0;-6.0606,-1.5176,0;-7.7875,5.7569,0;-6.4884,5.0082,0;-9.0887,5.0118,0;.8677,-.9978,0;-6.4894,3.5036,0;-9.0919,3.5073,0;-.4327,-.2506,0;-6.0607,1.9928,0;-4.7605,1.246,0;.8678,2.0138,0;-7.3619,-.2587,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2098,-.4369,0;-3.7124,.4276,0;3.3535,3.1793,0;

Duplicates CHEMBL109638;CHEMBL111480_s0;CHEMBL112790

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.sdf

Formula	C₂₆H₂₅ClO₆
MW	468.93
InChIKey	LNHVXGYUBBGCLW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	6.1485
PSA	74.22
MR	125.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.95083
PM7_Total_Energy_ev	-5568.80803
PM7_Electronic_Energy_ev	-52080.58386
PM7_Dipole_Debye	3.10666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	405.49
PM7_COSMO_Volue_cubic_ang	553.6
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.2614119272392355
OPENEYE_Name	(2~{R})-7-[3-(2-chloro-4-phenoxy-phenoxy)propoxy]-2-methyl-chromane-2-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(c(c2)Cl)OCCCOc3ccc4c(c3)OC(CC4)(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@]1(C)CCc2c(O1)cc(cc2)OCCCOc1ccc(cc1Cl)Oc1ccccc1
InChI	1/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)/t26-/m1/s1
AuxInfo	1/1/N:23,1,2,3,24,5,6,4,7,8,9,20,21,25,26,11,10,12,14,15,16,18,17,13,19,22,33,27,29,31,32,30,28/E:(3,4)(6,7)(28,29)/F:23,1,2,3,24,5,6,4,7,8,9,20,21,25,26,11,10,12,14,15,16,18,17,13,19,22,33,29,27,31,32,30,28/E:(3,4)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10d12;d5s6;s7d10;s8d11;s9;s11d17;;s12;s20;s19s21;s22;;s24;s24;d19;s13s22;s19;s14s16;s15s25;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-7.7882,5.2569,0;-6.9214,4.7581,0;-8.6564,4.7606,0;.868,-.4978,0;-6.9228,3.7529,0;-8.6578,3.7554,0;;-6.0607,1.4928,0;-5.1932,.9953,0;.868,1.5138,0;-6.9281,-.0099,0;1.736,-.0012,0;1.7374,1.0057,0;-7.791,3.2465,0;0,1.0057,0;-6.9282,.9953,0;-5.1931,-.0099,0;-6.0606,-.5176,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2002,.6961,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-7.7935,1.4965,0;-.8675,1.5031,0;-4.3256,-.5073,0;-6.0606,-1.5176,0;-7.7875,5.7569,0;-6.4884,5.0082,0;-9.0887,5.0118,0;.8677,-.9978,0;-6.4894,3.5036,0;-9.0919,3.5073,0;-.4327,-.2506,0;-6.0607,1.9928,0;-4.7605,1.246,0;.8678,2.0138,0;-7.3619,-.2587,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.288,1.1883,0;5.6924,.6083,0;5.1124,.2039,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2098,-.4369,0;-3.7124,.4276,0;3.3535,3.1793,0;
Duplicates	CHEMBL109638;CHEMBL111480_s0;CHEMBL112790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109638.sdf