CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107991_s0 (8553)

Formula C₃₁H₃₆O₇

MW 520.62

InChIKey MBRSLMALLOBAEB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.29

logP 6.8463

PSA 83.45

MR 146.531

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.52081

PM7_Total_Energy_ev -6360.03403

PM7_Electronic_Energy_ev -65533.56292

PM7_Dipole_Debye 1.58577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 482.5

PM7_COSMO_Volue_cubic_ang 661.96

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.1237557871737334

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

SMILES c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3CCC)Oc4ccc(cc4)OC

Canonical_SMILES CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccc(cc1)OC

InChI 1/C31H36O7/c1-4-7-23-20-27(37-25-12-10-24(34-3)11-13-25)14-15-28(23)36-19-6-18-35-26-9-8-22-16-17-31(5-2,30(32)33)38-29(22)21-26/h8-15,20-21H,4-7,16-19H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C31H36O7/c1-4-7-23-20-27(37-25-12-10-24(34-3)11-13-25)14-15-28(23)36-19-6-18-35-26-9-8-22-16-17-31(5-2,30(32)33)38-29(22)21-26/h8-15,20-21H,4-7,16-19H2,1-3H3,(H,32,33)/t31-/m0/s1

AuxInfo 1/1/N:24,23,25,28,27,29,26,1,2,5,6,3,4,7,8,20,21,30,31,9,10,11,12,15,14,17,16,18,13,19,22,32,34,36,37,38,35,33/E:(10,11)(12,13)(32,33)/F:24,23,25,28,27,29,26,1,2,5,6,3,4,7,8,20,21,30,31,9,10,11,12,15,14,17,16,18,13,19,22,34,32,36,37,38,35,33/E:(10,11)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s9;s10d11;s3d4;s5d6;s7d9;s2d10;s8d12;;s11;s20;s19s21;;;;s12;s22s23;s24s26;;s29;s29;d19;s13s22;s19;s14s16;s15s25;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:.868,-.4978,0;;-9.9624,-.019,0;-10.8344,1.481,0;-10.8314,-.5242,0;-11.7034,.9758,0;-7.5877,.3631,0;-6.7157,-.1369,0;-6.7247,1.8683,0;.868,1.5138,0;1.736,-.0012,0;-5.8527,1.3683,0;1.7374,1.0057,0;-9.9683,.981,0;-11.7063,-.0294,0;-7.5878,1.3632,0;0,1.0057,0;-5.8438,.3632,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-3.2636,2.8837,0;-12.5678,-1.532,0;-4.9897,1.8734,0;4.0803,2.6463,0;-4.1266,2.3786,0;-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;-8.4554,1.8606,0;-12.5708,-.532,0;-.8675,1.5031,0;-4.3256,-.5073,0;.8677,-.9978,0;-.4327,-.2506,0;-9.5283,-.2671,0;-10.8351,1.981,0;-10.8284,-1.0242,0;-12.1364,1.2257,0;-8.0204,.1125,0;-6.7157,-.6369,0;-6.727,2.3683,0;.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;-3.011,2.4522,0;-3.5162,3.3152,0;-2.8321,3.1363,0;-12.0678,-1.5305,0;-13.0678,-1.5335,0;-12.5663,-2.032,0;-4.7371,1.4419,0;-5.2423,2.305,0;3.611,2.8185,0;4.5497,2.474,0;-4.3792,2.8101,0;-3.8741,1.9471,0;-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 CHEMBL107991_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.sdf

Formula	C₃₁H₃₆O₇
MW	520.62
InChIKey	MBRSLMALLOBAEB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.29
logP	6.8463
PSA	83.45
MR	146.531
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.52081
PM7_Total_Energy_ev	-6360.03403
PM7_Electronic_Energy_ev	-65533.56292
PM7_Dipole_Debye	1.58577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	482.5
PM7_COSMO_Volue_cubic_ang	661.96
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.1237557871737334
OPENEYE_Name	(2~{S})-2-ethyl-7-[3-[4-(4-methoxyphenoxy)-2-propyl-phenoxy]propoxy]chromane-2-carboxylic acid
SMILES	c1cc(cc2c1CCC(O2)(C(=O)O)CC)OCCCOc3ccc(cc3CCC)Oc4ccc(cc4)OC
Canonical_SMILES	CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC)C(=O)O)Oc1ccc(cc1)OC
InChI	1/C31H36O7/c1-4-7-23-20-27(37-25-12-10-24(34-3)11-13-25)14-15-28(23)36-19-6-18-35-26-9-8-22-16-17-31(5-2,30(32)33)38-29(22)21-26/h8-15,20-21H,4-7,16-19H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C31H36O7/c1-4-7-23-20-27(37-25-12-10-24(34-3)11-13-25)14-15-28(23)36-19-6-18-35-26-9-8-22-16-17-31(5-2,30(32)33)38-29(22)21-26/h8-15,20-21H,4-7,16-19H2,1-3H3,(H,32,33)/t31-/m0/s1
AuxInfo	1/1/N:24,23,25,28,27,29,26,1,2,5,6,3,4,7,8,20,21,30,31,9,10,11,12,15,14,17,16,18,13,19,22,32,34,36,37,38,35,33/E:(10,11)(12,13)(32,33)/F:24,23,25,28,27,29,26,1,2,5,6,3,4,7,8,20,21,30,31,9,10,11,12,15,14,17,16,18,13,19,22,34,32,36,37,38,35,33/E:(10,11)(12,13)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s9;s10d11;s3d4;s5d6;s7d9;s2d10;s8d12;;s11;s20;s19s21;;;;s12;s22s23;s24s26;;s29;s29;d19;s13s22;s19;s14s16;s15s25;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:.868,-.4978,0;;-9.9624,-.019,0;-10.8344,1.481,0;-10.8314,-.5242,0;-11.7034,.9758,0;-7.5877,.3631,0;-6.7157,-.1369,0;-6.7247,1.8683,0;.868,1.5138,0;1.736,-.0012,0;-5.8527,1.3683,0;1.7374,1.0057,0;-9.9683,.981,0;-11.7063,-.0294,0;-7.5878,1.3632,0;0,1.0057,0;-5.8438,.3632,0;5.2002,.6961,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.4249,3.585,0;-3.2636,2.8837,0;-12.5678,-1.532,0;-4.9897,1.8734,0;4.0803,2.6463,0;-4.1266,2.3786,0;-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;-8.4554,1.8606,0;-12.5708,-.532,0;-.8675,1.5031,0;-4.3256,-.5073,0;.8677,-.9978,0;-.4327,-.2506,0;-9.5283,-.2671,0;-10.8351,1.981,0;-10.8284,-1.0242,0;-12.1364,1.2257,0;-8.0204,.1125,0;-6.7157,-.6369,0;-6.727,2.3683,0;.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;-3.011,2.4522,0;-3.5162,3.3152,0;-2.8321,3.1363,0;-12.0678,-1.5305,0;-13.0678,-1.5335,0;-12.5663,-2.032,0;-4.7371,1.4419,0;-5.2423,2.305,0;3.611,2.8185,0;4.5497,2.474,0;-4.3792,2.8101,0;-3.8741,1.9471,0;-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	CHEMBL107991_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107991_s0.sdf