CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110743_s0 (11627)

Formula C₃₀H₃₄O₆

MW 490.6

InChIKey PSMAGJYUQUDBIP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

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 6.44

logP 6.8377

PSA 74.22

MR 140.039

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.28962

PM7_Total_Energy_ev -5915.18445

PM7_Electronic_Energy_ev -59949.15724

PM7_Dipole_Debye 3.48521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 451.29

PM7_COSMO_Volue_cubic_ang 632.83

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.1165

PM7_Electronigativity_ev 4.1165

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 1.9720205108809497

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

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

Canonical_SMILES CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccccc1

InChI 1/C30H34O6/c1-3-9-23-20-26(35-24-10-6-5-7-11-24)14-15-27(23)34-19-8-18-33-25-13-12-22-16-17-30(4-2,29(31)32)36-28(22)21-25/h5-7,10-15,20-21H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C30H34O6/c1-3-9-23-20-26(35-24-10-6-5-7-11-24)14-15-27(23)34-19-8-18-33-25-13-12-22-16-17-30(4-2,29(31)32)36-28(22)21-25/h5-7,10-15,20-21H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/t30-/m0/s1

AuxInfo 1/1/N:24,23,27,26,1,2,3,28,25,5,6,4,7,8,9,20,21,29,30,10,11,12,13,15,17,16,18,14,19,22,31,33,35,36,34,32/E:(6,7)(10,11)(31,32)/F:24,23,27,26,1,2,3,28,25,5,6,4,7,8,9,20,21,29,30,10,11,12,13,15,17,16,18,14,19,22,33,31,35,36,34,32/E:(6,7)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;;s13;s22s23;s24s25;;s28;s28;d19;s14s22;s19;s15s16;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:-3.4364,-8.2499,0;-2.9364,-7.3838,0;-4.4364,-8.2558,0;.868,-.4978,0;-3.4417,-6.5148,0;-4.9416,-7.3868,0;;-3.8289,-4.1313,0;-3.3289,-3.2593,0;-5.334,-3.2683,0;.868,1.5138,0;1.736,-.0012,0;-4.8341,-2.3963,0;1.7374,1.0057,0;-4.4468,-6.5119,0;-4.8289,-4.1314,0;0,1.0057,0;-3.829,-2.3874,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-6.3495,.1928,0;-5.3392,-1.5333,0;4.0803,2.6463,0;-5.8443,-.6702,0;-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;-5.3263,-4.9989,0;-.8675,1.5031,0;-2.9585,-.8692,0;-3.1851,-8.6822,0;-2.4364,-7.383,0;-4.6845,-8.6899,0;.8677,-.9978,0;-3.1917,-6.0818,0;-5.4416,-7.3898,0;-.4327,-.2506,0;-3.5782,-4.564,0;-2.8289,-3.2593,0;-5.834,-3.2706,0;.8678,2.0138,0;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;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;3.611,2.8185,0;4.5497,2.474,0;-6.2759,-.9228,0;-5.4128,-.4177,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7124,.4276,0;-3.8934,-.256,0;6.3367,1.3731,0;

Duplicates CHEMBL110743_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.sdf

Formula	C₃₀H₃₄O₆
MW	490.6
InChIKey	PSMAGJYUQUDBIP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
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	6.44
logP	6.8377
PSA	74.22
MR	140.039
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.28962
PM7_Total_Energy_ev	-5915.18445
PM7_Electronic_Energy_ev	-59949.15724
PM7_Dipole_Debye	3.48521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	451.29
PM7_COSMO_Volue_cubic_ang	632.83
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.1165
PM7_Electronigativity_ev	4.1165
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	1.9720205108809497
OPENEYE_Name	(2~{S})-2-ethyl-7-[3-(4-phenoxy-2-propyl-phenoxy)propoxy]chromane-2-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(c(c2)CCC)OCCCOc3ccc4c(c3)OC(CC4)(C(=O)O)CC
Canonical_SMILES	CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccccc1
InChI	1/C30H34O6/c1-3-9-23-20-26(35-24-10-6-5-7-11-24)14-15-27(23)34-19-8-18-33-25-13-12-22-16-17-30(4-2,29(31)32)36-28(22)21-25/h5-7,10-15,20-21H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C30H34O6/c1-3-9-23-20-26(35-24-10-6-5-7-11-24)14-15-27(23)34-19-8-18-33-25-13-12-22-16-17-30(4-2,29(31)32)36-28(22)21-25/h5-7,10-15,20-21H,3-4,8-9,16-19H2,1-2H3,(H,31,32)/t30-/m0/s1
AuxInfo	1/1/N:24,23,27,26,1,2,3,28,25,5,6,4,7,8,9,20,21,29,30,10,11,12,13,15,17,16,18,14,19,22,31,33,35,36,34,32/E:(6,7)(10,11)(31,32)/F:24,23,27,26,1,2,3,28,25,5,6,4,7,8,9,20,21,29,30,10,11,12,13,15,17,16,18,14,19,22,33,31,35,36,34,32/E:(6,7)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;;s13;s22s23;s24s25;;s28;s28;d19;s14s22;s19;s15s16;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:-3.4364,-8.2499,0;-2.9364,-7.3838,0;-4.4364,-8.2558,0;.868,-.4978,0;-3.4417,-6.5148,0;-4.9416,-7.3868,0;;-3.8289,-4.1313,0;-3.3289,-3.2593,0;-5.334,-3.2683,0;.868,1.5138,0;1.736,-.0012,0;-4.8341,-2.3963,0;1.7374,1.0057,0;-4.4468,-6.5119,0;-4.8289,-4.1314,0;0,1.0057,0;-3.829,-2.3874,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-6.3495,.1928,0;-5.3392,-1.5333,0;4.0803,2.6463,0;-5.8443,-.6702,0;-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;-5.3263,-4.9989,0;-.8675,1.5031,0;-2.9585,-.8692,0;-3.1851,-8.6822,0;-2.4364,-7.383,0;-4.6845,-8.6899,0;.8677,-.9978,0;-3.1917,-6.0818,0;-5.4416,-7.3898,0;-.4327,-.2506,0;-3.5782,-4.564,0;-2.8289,-3.2593,0;-5.834,-3.2706,0;.8678,2.0138,0;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;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;3.611,2.8185,0;4.5497,2.474,0;-6.2759,-.9228,0;-5.4128,-.4177,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.7124,.4276,0;-3.8934,-.256,0;6.3367,1.3731,0;
Duplicates	CHEMBL110743_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110743_s0.sdf