CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111506 (12538)

Formula C₂₈H₃₂O₅

MW 448.56

InChIKey VJENKFARFHFXFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.48

logP 7.2736

PSA 50.06

MR 129.776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.13362

PM7_Total_Energy_ev -5345.73073

PM7_Electronic_Energy_ev -49273.79711

PM7_Dipole_Debye 3.06124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.061

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 472.16

PM7_COSMO_Volue_cubic_ang 569.61

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.061

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 2.4224279291192805

OPENEYE_Name 2,5-bis[3-(cyclopentoxy)-4-methoxy-phenyl]furan

SMILES c1cc(c(cc1c2ccc(o2)c3ccc(c(c3)OC4CCCC4)OC)OC5CCCC5)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)c1ccc(o1)c1ccc(c(c1)OC1CCCC1)OC

InChI 1/C28H32O5/c1-29-25-13-11-19(17-27(25)31-21-7-3-4-8-21)23-15-16-24(33-23)20-12-14-26(30-2)28(18-20)32-22-9-5-6-10-22/h11-18,21-22H,3-10H2,1-2H3

InChI_3D 1S/C28H32O5/c1-29-25-13-11-19(17-27(25)31-21-7-3-4-8-21)23-15-16-24(33-23)20-12-14-26(30-2)28(18-20)32-22-9-5-6-10-22/h11-18,21-22H,3-10H2,1-2H3

AuxInfo 1/0/N:27,28,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,15,16,11,12,13,14,32,33,30,31,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s7d11;s8d12;d5s9;d6s10;;s17;;s19;s17;s18;s19;s20;s21s22;s23s24;;;s15s16;s13s25;s14s26;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;;1.0015,0,0;-1.4685,2.2433,0;3.7254,.8177,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1649,1.8794,0;4.8863,2.1071,0;-2.4232,2.5577,0;4.6832,1.1227,0;-.3065,.9518,0;1.3133,.9518,0;-4.6372,5.6549,0;-5.5046,5.1539,0;8.2927,-.0881,0;8.7015,.8262,0;-3.8914,4.9867,0;-5.2937,4.1718,0;7.2967,.0159,0;7.9549,1.4981,0;-4.2983,4.0732,0;7.0907,.9944,0;-4.8574,1.5111,0;6.0414,3.3977,0;.5008,1.5426,0;-2.6329,3.5355,0;5.4264,.4536,0;-4.1175,2.1838,0;5.8365,2.419,0;-1.8967,.1032,0;2.8175,2.8024,0;-3.3246,.5607,0;4.2425,3.2689,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.6201,.3289,0;-4.9315,6.0591,0;-4.2662,5.9901,0;-5.9799,4.9987,0;-5.7083,5.6105,0;8.7681,-.243,0;8.1887,-.5772,0;8.9956,1.2307,0;9.1343,.5758,0;-3.5981,5.3917,0;-3.4582,4.737,0;-5.2913,3.6718,0;-5.7907,4.1179,0;7.2966,-.4841,0;6.7994,-.0359,0;7.6598,1.9018,0;8.3259,1.8333,0;-4.4003,3.5837,0;6.8864,1.4508,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;5.552,3.5002,0;6.5308,3.2952,0;6.1439,3.8871,0;

Duplicates CHEMBL111506

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.sdf

Formula	C₂₈H₃₂O₅
MW	448.56
InChIKey	VJENKFARFHFXFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.48
logP	7.2736
PSA	50.06
MR	129.776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.13362
PM7_Total_Energy_ev	-5345.73073
PM7_Electronic_Energy_ev	-49273.79711
PM7_Dipole_Debye	3.06124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.061
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	472.16
PM7_COSMO_Volue_cubic_ang	569.61
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.061
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	2.4224279291192805
OPENEYE_Name	2,5-bis[3-(cyclopentoxy)-4-methoxy-phenyl]furan
SMILES	c1cc(c(cc1c2ccc(o2)c3ccc(c(c3)OC4CCCC4)OC)OC5CCCC5)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)c1ccc(o1)c1ccc(c(c1)OC1CCCC1)OC
InChI	1/C28H32O5/c1-29-25-13-11-19(17-27(25)31-21-7-3-4-8-21)23-15-16-24(33-23)20-12-14-26(30-2)28(18-20)32-22-9-5-6-10-22/h11-18,21-22H,3-10H2,1-2H3
InChI_3D	1S/C28H32O5/c1-29-25-13-11-19(17-27(25)31-21-7-3-4-8-21)23-15-16-24(33-23)20-12-14-26(30-2)28(18-20)32-22-9-5-6-10-22/h11-18,21-22H,3-10H2,1-2H3
AuxInfo	1/0/N:27,28,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,15,16,11,12,13,14,32,33,30,31,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s7d11;s8d12;d5s9;d6s10;;s17;;s19;s17;s18;s19;s20;s21s22;s23s24;;;s15s16;s13s25;s14s26;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:-2.0015,.592,0;3.1891,2.4678,0;-2.9541,.8965,0;4.1393,2.7797,0;;1.0015,0,0;-1.4685,2.2433,0;3.7254,.8177,0;-1.2577,1.2604,0;2.9784,1.4902,0;-3.1649,1.8794,0;4.8863,2.1071,0;-2.4232,2.5577,0;4.6832,1.1227,0;-.3065,.9518,0;1.3133,.9518,0;-4.6372,5.6549,0;-5.5046,5.1539,0;8.2927,-.0881,0;8.7015,.8262,0;-3.8914,4.9867,0;-5.2937,4.1718,0;7.2967,.0159,0;7.9549,1.4981,0;-4.2983,4.0732,0;7.0907,.9944,0;-4.8574,1.5111,0;6.0414,3.3977,0;.5008,1.5426,0;-2.6329,3.5355,0;5.4264,.4536,0;-4.1175,2.1838,0;5.8365,2.419,0;-1.8967,.1032,0;2.8175,2.8024,0;-3.3246,.5607,0;4.2425,3.2689,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.6201,.3289,0;-4.9315,6.0591,0;-4.2662,5.9901,0;-5.9799,4.9987,0;-5.7083,5.6105,0;8.7681,-.243,0;8.1887,-.5772,0;8.9956,1.2307,0;9.1343,.5758,0;-3.5981,5.3917,0;-3.4582,4.737,0;-5.2913,3.6718,0;-5.7907,4.1179,0;7.2966,-.4841,0;6.7994,-.0359,0;7.6598,1.9018,0;8.3259,1.8333,0;-4.4003,3.5837,0;6.8864,1.4508,0;-4.521,1.1412,0;-5.1937,1.8811,0;-5.2273,1.1748,0;5.552,3.5002,0;6.5308,3.2952,0;6.1439,3.8871,0;
Duplicates	CHEMBL111506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111506.sdf