CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109731_s0 (10472)

Formula C₂₈H₃₀O₆

MW 462.54

InChIKey DISPMSFQNOPWJO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 12

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 5.56

logP 6.0575

PSA 74.22

MR 130.387

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.72599

PM7_Total_Energy_ev -5615.08525

PM7_Electronic_Energy_ev -54491.51039

PM7_Dipole_Debye 1.70758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 423.5

PM7_COSMO_Volue_cubic_ang 578.78

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.239030317164179

OPENEYE_Name (2~{R})-6-[3-(4-phenoxy-2-propyl-phenoxy)propoxy]chromane-2-carboxylic acid

SMILES c1ccc(cc1)Oc2ccc(c(c2)CCC)OCCCOc3ccc4c(c3)CCC(O4)C(=O)O

Canonical_SMILES CCCc1cc(ccc1OCCCOc1ccc2c(c1)CC[C@@H](O2)C(=O)O)Oc1ccccc1

InChI 1/C28H30O6/c1-2-7-20-19-24(33-22-8-4-3-5-9-22)12-14-25(20)32-17-6-16-31-23-11-15-26-21(18-23)10-13-27(34-26)28(29)30/h3-5,8-9,11-12,14-15,18-19,27H,2,6-7,10,13,16-17H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H30O6/c1-2-7-20-19-24(33-22-8-4-3-5-9-22)12-14-25(20)32-17-6-16-31-23-11-15-26-21(18-23)10-13-27(34-26)28(29)30/h3-5,8-9,11-12,14-15,18-19,27H,2,6-7,10,13,16-17H2,1H3,(H,29,30)/t27-/m1/s1

AuxInfo 1/1/N:23,25,1,2,3,26,24,5,6,20,7,8,21,9,4,27,28,10,11,13,12,15,16,17,18,14,22,19,29,31,33,34,32,30/E:(4,5)(8,9)(29,30)/F:23,25,1,2,3,26,24,5,6,20,7,8,21,9,4,27,28,10,11,13,12,15,16,17,18,14,22,19,31,29,33,34,32,30/E:(4,5)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s10;s11;s4d12;d5s6;s7d10;s8d11;s9d13;;s12;s20;s19s21;;s13;s23s24;;s26;s26;d19;s14s22;s19;s15s17;s16s27;s18s28;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;s31;/rC:-4.9733,-10.6478,0;-4.1065,-10.149,0;-5.8415,-10.1516,0;.868,1.5138,0;-4.1079,-9.1438,0;-5.8429,-9.1464,0;0,1.0057,0;-3.2481,-6.8874,0;-2.3783,-6.3836,0;.868,-.4978,0;-4.1177,-5.3861,0;1.736,-.0012,0;-3.2479,-4.8823,0;1.7374,1.0057,0;-4.9762,-8.6374,0;;-4.1134,-6.3862,0;-2.3738,-5.3784,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.2611,-1.8823,0;-3.2523,-3.8823,0;-3.2567,-2.8823,0;-.8624,-2.5012,0;-.8639,-1.5013,0;-.861,-3.5012,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-4.9787,-6.8874,0;-.8653,-.5013,0;-.8595,-4.5012,0;-4.9725,-11.1478,0;-3.6735,-10.399,0;-6.2738,-10.4028,0;.8678,2.0138,0;-3.6746,-8.8945,0;-6.277,-8.8983,0;-.4338,1.2544,0;-3.2481,-7.3874,0;-1.9456,-6.6342,0;.8677,-.9978,0;-4.5515,-5.1374,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.7611,-1.8801,0;-3.7611,-1.8845,0;-3.2633,-1.3823,0;-2.7523,-3.8801,0;-3.7523,-3.8845,0;-3.7567,-2.8845,0;-2.7567,-2.8801,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.361,-3.5005,0;-1.361,-3.502,0;3.3535,3.1793,0;

Duplicates CHEMBL109731_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.sdf

Formula	C₂₈H₃₀O₆
MW	462.54
InChIKey	DISPMSFQNOPWJO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	12
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	5.56
logP	6.0575
PSA	74.22
MR	130.387
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.72599
PM7_Total_Energy_ev	-5615.08525
PM7_Electronic_Energy_ev	-54491.51039
PM7_Dipole_Debye	1.70758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	423.5
PM7_COSMO_Volue_cubic_ang	578.78
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.239030317164179
OPENEYE_Name	(2~{R})-6-[3-(4-phenoxy-2-propyl-phenoxy)propoxy]chromane-2-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(c(c2)CCC)OCCCOc3ccc4c(c3)CCC(O4)C(=O)O
Canonical_SMILES	CCCc1cc(ccc1OCCCOc1ccc2c(c1)CC[C@@H](O2)C(=O)O)Oc1ccccc1
InChI	1/C28H30O6/c1-2-7-20-19-24(33-22-8-4-3-5-9-22)12-14-25(20)32-17-6-16-31-23-11-15-26-21(18-23)10-13-27(34-26)28(29)30/h3-5,8-9,11-12,14-15,18-19,27H,2,6-7,10,13,16-17H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H30O6/c1-2-7-20-19-24(33-22-8-4-3-5-9-22)12-14-25(20)32-17-6-16-31-23-11-15-26-21(18-23)10-13-27(34-26)28(29)30/h3-5,8-9,11-12,14-15,18-19,27H,2,6-7,10,13,16-17H2,1H3,(H,29,30)/t27-/m1/s1
AuxInfo	1/1/N:23,25,1,2,3,26,24,5,6,20,7,8,21,9,4,27,28,10,11,13,12,15,16,17,18,14,22,19,29,31,33,34,32,30/E:(4,5)(8,9)(29,30)/F:23,25,1,2,3,26,24,5,6,20,7,8,21,9,4,27,28,10,11,13,12,15,16,17,18,14,22,19,31,29,33,34,32,30/E:(4,5)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s10;s11;s4d12;d5s6;s7d10;s8d11;s9d13;;s12;s20;s19s21;;s13;s23s24;;s26;s26;d19;s14s22;s19;s15s17;s16s27;s18s28;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;s31;/rC:-4.9733,-10.6478,0;-4.1065,-10.149,0;-5.8415,-10.1516,0;.868,1.5138,0;-4.1079,-9.1438,0;-5.8429,-9.1464,0;0,1.0057,0;-3.2481,-6.8874,0;-2.3783,-6.3836,0;.868,-.4978,0;-4.1177,-5.3861,0;1.736,-.0012,0;-3.2479,-4.8823,0;1.7374,1.0057,0;-4.9762,-8.6374,0;;-4.1134,-6.3862,0;-2.3738,-5.3784,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.2611,-1.8823,0;-3.2523,-3.8823,0;-3.2567,-2.8823,0;-.8624,-2.5012,0;-.8639,-1.5013,0;-.861,-3.5012,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-4.9787,-6.8874,0;-.8653,-.5013,0;-.8595,-4.5012,0;-4.9725,-11.1478,0;-3.6735,-10.399,0;-6.2738,-10.4028,0;.8678,2.0138,0;-3.6746,-8.8945,0;-6.277,-8.8983,0;-.4338,1.2544,0;-3.2481,-7.3874,0;-1.9456,-6.6342,0;.8677,-.9978,0;-4.5515,-5.1374,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.7611,-1.8801,0;-3.7611,-1.8845,0;-3.2633,-1.3823,0;-2.7523,-3.8801,0;-3.7523,-3.8845,0;-3.7567,-2.8845,0;-2.7567,-2.8801,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.361,-3.5005,0;-1.361,-3.502,0;3.3535,3.1793,0;
Duplicates	CHEMBL109731_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109731_s0.sdf