CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109975_s0 (10757)

Formula C₂₉H₃₂O₆

MW 476.57

InChIKey DYNYHTZWMQNCJA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 6

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 6.05

logP 6.4476

PSA 74.22

MR 135.194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.98942

PM7_Total_Energy_ev -5765.20048

PM7_Electronic_Energy_ev -47943.48388

PM7_Dipole_Debye 4.46596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 519.98

PM7_COSMO_Volue_cubic_ang 588.48

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.172291913386741

OPENEYE_Name (2~{R})-7-[4-(4-phenoxy-2-propyl-phenoxy)butoxy]chromane-2-carboxylic acid

SMILES c1ccc(cc1)Oc2ccc(c(c2)CCC)OCCCCOc3ccc4c(c3)OC(CC4)C(=O)O

Canonical_SMILES CCCc1cc(ccc1OCCCCOc1ccc2c(c1)O[C@H](CC2)C(=O)O)Oc1ccccc1

InChI 1/C29H32O6/c1-2-8-22-19-25(34-23-9-4-3-5-10-23)14-16-26(22)33-18-7-6-17-32-24-13-11-21-12-15-27(29(30)31)35-28(21)20-24/h3-5,9-11,13-14,16,19-20,27H,2,6-8,12,15,17-18H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H32O6/c1-2-8-22-19-25(34-23-9-4-3-5-10-23)14-16-26(22)33-18-7-6-17-32-24-13-11-21-12-15-27(29(30)31)35-28(21)20-24/h3-5,9-11,13-14,16,19-20,27H,2,6-8,12,15,17-18H2,1H3,(H,30,31)/t27-/m1/s1

AuxInfo 1/1/N:23,25,1,2,3,26,27,24,5,6,4,20,7,8,21,9,28,29,10,11,12,13,15,17,16,18,22,14,19,30,32,34,35,33,31/E:(4,5)(9,10)(30,31)/F:23,25,1,2,3,26,27,24,5,6,4,20,7,8,21,9,28,29,10,11,12,13,15,17,16,18,22,14,19,32,30,34,35,33,31/E:(4,5)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;s13;s23s24;;s26;s26;s27;d19;s14s22;s19;s15s16;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-8.6805,4.7453,0;-7.8115,4.2504,0;-9.5465,4.2452,0;.868,-.4978,0;-7.8085,3.2452,0;-9.5435,3.24,0;;-6.9386,.9926,0;-6.0666,.4926,0;-7.8016,-.5125,0;.868,1.5138,0;1.736,-.0012,0;-6.9296,-1.0125,0;1.7374,1.0057,0;-8.6745,2.7349,0;-7.8017,.4875,0;0,1.0057,0;-6.0577,-.5125,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-6.9295,-4.0125,0;-6.9295,-2.0125,0;-6.9295,-3.0125,0;-2.5966,.4979,0;-3.4611,-.0047,0;-1.732,1.0005,0;-4.3256,-.5073,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-8.6692,.9849,0;-.8675,1.5031,0;-5.1901,-1.0099,0;-8.682,5.2453,0;-7.3796,4.5023,0;-9.9799,4.4945,0;.8677,-.9978,0;-7.374,2.9978,0;-9.9765,2.99,0;-.4327,-.2506,0;-6.9409,1.4926,0;-5.6351,.7452,0;-8.2343,-.7632,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.4295,-4.0125,0;-7.4295,-4.0125,0;-6.9294,-4.5125,0;-6.4295,-2.0125,0;-7.4295,-2.0125,0;-7.4295,-3.0125,0;-6.4295,-3.0125,0;-2.8479,.9302,0;-2.3453,.0657,0;-3.2098,-.4369,0;-3.7124,.4276,0;-1.9833,1.4328,0;-1.4807,.5682,0;-4.0743,-.9395,0;-4.5769,-.075,0;3.3535,3.1793,0;

Duplicates CHEMBL109975_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.sdf

Formula	C₂₉H₃₂O₆
MW	476.57
InChIKey	DYNYHTZWMQNCJA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	6
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	6.05
logP	6.4476
PSA	74.22
MR	135.194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.98942
PM7_Total_Energy_ev	-5765.20048
PM7_Electronic_Energy_ev	-47943.48388
PM7_Dipole_Debye	4.46596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	519.98
PM7_COSMO_Volue_cubic_ang	588.48
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.172291913386741
OPENEYE_Name	(2~{R})-7-[4-(4-phenoxy-2-propyl-phenoxy)butoxy]chromane-2-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(c(c2)CCC)OCCCCOc3ccc4c(c3)OC(CC4)C(=O)O
Canonical_SMILES	CCCc1cc(ccc1OCCCCOc1ccc2c(c1)O[C@H](CC2)C(=O)O)Oc1ccccc1
InChI	1/C29H32O6/c1-2-8-22-19-25(34-23-9-4-3-5-10-23)14-16-26(22)33-18-7-6-17-32-24-13-11-21-12-15-27(29(30)31)35-28(21)20-24/h3-5,9-11,13-14,16,19-20,27H,2,6-8,12,15,17-18H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H32O6/c1-2-8-22-19-25(34-23-9-4-3-5-10-23)14-16-26(22)33-18-7-6-17-32-24-13-11-21-12-15-27(29(30)31)35-28(21)20-24/h3-5,9-11,13-14,16,19-20,27H,2,6-8,12,15,17-18H2,1H3,(H,30,31)/t27-/m1/s1
AuxInfo	1/1/N:23,25,1,2,3,26,27,24,5,6,4,20,7,8,21,9,28,29,10,11,12,13,15,17,16,18,22,14,19,30,32,34,35,33,31/E:(4,5)(9,10)(30,31)/F:23,25,1,2,3,26,27,24,5,6,4,20,7,8,21,9,28,29,10,11,12,13,15,17,16,18,22,14,19,32,30,34,35,33,31/E:(4,5)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;s13;s23s24;;s26;s26;s27;d19;s14s22;s19;s15s16;s17s28;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-8.6805,4.7453,0;-7.8115,4.2504,0;-9.5465,4.2452,0;.868,-.4978,0;-7.8085,3.2452,0;-9.5435,3.24,0;;-6.9386,.9926,0;-6.0666,.4926,0;-7.8016,-.5125,0;.868,1.5138,0;1.736,-.0012,0;-6.9296,-1.0125,0;1.7374,1.0057,0;-8.6745,2.7349,0;-7.8017,.4875,0;0,1.0057,0;-6.0577,-.5125,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-6.9295,-4.0125,0;-6.9295,-2.0125,0;-6.9295,-3.0125,0;-2.5966,.4979,0;-3.4611,-.0047,0;-1.732,1.0005,0;-4.3256,-.5073,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-8.6692,.9849,0;-.8675,1.5031,0;-5.1901,-1.0099,0;-8.682,5.2453,0;-7.3796,4.5023,0;-9.9799,4.4945,0;.8677,-.9978,0;-7.374,2.9978,0;-9.9765,2.99,0;-.4327,-.2506,0;-6.9409,1.4926,0;-5.6351,.7452,0;-8.2343,-.7632,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-6.4295,-4.0125,0;-7.4295,-4.0125,0;-6.9294,-4.5125,0;-6.4295,-2.0125,0;-7.4295,-2.0125,0;-7.4295,-3.0125,0;-6.4295,-3.0125,0;-2.8479,.9302,0;-2.3453,.0657,0;-3.2098,-.4369,0;-3.7124,.4276,0;-1.9833,1.4328,0;-1.4807,.5682,0;-4.0743,-.9395,0;-4.5769,-.075,0;3.3535,3.1793,0;
Duplicates	CHEMBL109975_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109975_s0.sdf