CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109241 (9915)

Formula C₂₇H₂₆ClFO₆

MW 500.95

InChIKey OKUQEVHPQXKPCP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

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 2

XLogP3 0

XLogP 6.04

logP 6.6777

PSA 74.22

MR 130.427

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.38678

PM7_Total_Energy_ev -6170.92197

PM7_Electronic_Energy_ev -57411.04584

PM7_Dipole_Debye 1.98224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 428.26

PM7_COSMO_Volue_cubic_ang 585.68

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.37576201726753

OPENEYE_Name (2~{S})-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-chromane-2-carboxylic acid

SMILES c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3Cl)Oc4ccc(cc4)F

Canonical_SMILES CC[C@]1(CCc2c(O1)cc(cc2)OCCCOc1ccc(cc1Cl)Oc1ccc(cc1)F)C(=O)O

InChI 1/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/t27-/m0/s1

AuxInfo 1/1/N:23,24,25,1,7,8,2,5,6,3,4,20,21,26,27,10,9,11,17,13,14,15,18,16,12,19,22,35,34,28,30,32,33,31,29/E:(5,6)(8,9)(30,31)/F:23,24,25,1,7,8,2,5,6,3,4,20,21,26,27,10,9,11,17,13,14,15,18,16,12,19,22,35,34,30,28,32,33,31,29/E:(5,6)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;s1;s9d11;s5d6;s2d9;s3d10;s4;s7d8;s10d16;;s11;s20;s19s21;;s22s23;;s25;s25;d19;s12s22;s19;s13s15;s14s26;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.868,-.4978,0;;-6.0607,1.4928,0;-5.1932,.9953,0;-8.6578,3.7452,0;-6.9228,3.7427,0;-8.6564,4.7504,0;-6.9214,4.7479,0;.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;-7.7882,5.2569,0;-6.0606,-.5176,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;4.0803,2.6463,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;5.5404,-.2443,0;2.6052,1.5109,0;5.8445,1.4609,0;-7.7935,1.4965,0;-.8675,1.5031,0;-4.3256,-.5073,0;-7.7868,6.2569,0;-6.0606,-1.5176,0;.8677,-.9978,0;-.4327,-.2506,0;-6.0607,1.9928,0;-4.7605,1.246,0;-9.0908,3.4952,0;-6.4905,3.4915,0;-9.0898,4.9997,0;-6.4873,4.9961,0;.8678,2.0138,0;-7.3619,-.2587,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9555,3.7573,0;4.8943,3.4128,0;4.5972,4.0544,0;3.611,2.8185,0;4.5497,2.474,0;-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;6.3367,1.3731,0;

Duplicates CHEMBL109241;CHEMBL112725

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.sdf

Formula	C₂₇H₂₆ClFO₆
MW	500.95
InChIKey	OKUQEVHPQXKPCP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
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	2
XLogP3	0
XLogP	6.04
logP	6.6777
PSA	74.22
MR	130.427
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.38678
PM7_Total_Energy_ev	-6170.92197
PM7_Electronic_Energy_ev	-57411.04584
PM7_Dipole_Debye	1.98224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	428.26
PM7_COSMO_Volue_cubic_ang	585.68
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.37576201726753
OPENEYE_Name	(2~{S})-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-chromane-2-carboxylic acid
SMILES	c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3Cl)Oc4ccc(cc4)F
Canonical_SMILES	CC[C@]1(CCc2c(O1)cc(cc2)OCCCOc1ccc(cc1Cl)Oc1ccc(cc1)F)C(=O)O
InChI	1/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/t27-/m0/s1
AuxInfo	1/1/N:23,24,25,1,7,8,2,5,6,3,4,20,21,26,27,10,9,11,17,13,14,15,18,16,12,19,22,35,34,28,30,32,33,31,29/E:(5,6)(8,9)(30,31)/F:23,24,25,1,7,8,2,5,6,3,4,20,21,26,27,10,9,11,17,13,14,15,18,16,12,19,22,35,34,30,28,32,33,31,29/E:(5,6)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;;;s1;s9d11;s5d6;s2d9;s3d10;s4;s7d8;s10d16;;s11;s20;s19s21;;s22s23;;s25;s25;d19;s12s22;s19;s13s15;s14s26;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:.868,-.4978,0;;-6.0607,1.4928,0;-5.1932,.9953,0;-8.6578,3.7452,0;-6.9228,3.7427,0;-8.6564,4.7504,0;-6.9214,4.7479,0;.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;-7.7882,5.2569,0;-6.0606,-.5176,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;4.0803,2.6463,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;5.5404,-.2443,0;2.6052,1.5109,0;5.8445,1.4609,0;-7.7935,1.4965,0;-.8675,1.5031,0;-4.3256,-.5073,0;-7.7868,6.2569,0;-6.0606,-1.5176,0;.8677,-.9978,0;-.4327,-.2506,0;-6.0607,1.9928,0;-4.7605,1.246,0;-9.0908,3.4952,0;-6.4905,3.4915,0;-9.0898,4.9997,0;-6.4873,4.9961,0;.8678,2.0138,0;-7.3619,-.2587,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9555,3.7573,0;4.8943,3.4128,0;4.5972,4.0544,0;3.611,2.8185,0;4.5497,2.474,0;-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;6.3367,1.3731,0;
Duplicates	CHEMBL109241;CHEMBL112725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109241.sdf