CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109773_s0 (10527)

Formula C₃₂H₃₈O₆

MW 518.65

InChIKey MVEJBLDUMKNERO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

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 2

XLogP3 0

XLogP 7.19

logP 7.4738

PSA 74.22

MR 149.653

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.39256

PM7_Total_Energy_ev -6215.01566

PM7_Electronic_Energy_ev -65260.30067

PM7_Dipole_Debye 3.6129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 488.89

PM7_COSMO_Volue_cubic_ang 669.67

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.1452640289855074

OPENEYE_Name (2~{R})-2-isobutyl-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(C)C

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

InChI 1/C32H38O6/c1-4-9-25-20-28(37-26-10-6-5-7-11-26)14-15-29(25)36-19-8-18-35-27-13-12-24-16-17-32(31(33)34,22-23(2)3)38-30(24)21-27/h5-7,10-15,20-21,23H,4,8-9,16-19,22H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H38O6/c1-4-9-25-20-28(37-26-10-6-5-7-11-26)14-15-29(25)36-19-8-18-35-27-13-12-24-16-17-32(31(33)34,22-23(2)3)38-30(24)21-27/h5-7,10-15,20-21,23H,4,8-9,16-19,22H2,1-3H3,(H,33,34)/t32-/m1/s1

AuxInfo 1/1/N:23,24,25,28,1,2,3,29,26,5,6,4,7,8,9,20,21,30,31,10,11,27,32,12,13,15,17,16,18,14,19,22,33,35,37,38,36,34/E:(2,3)(6,7)(10,11)(33,34)/F:23,24,25,28,1,2,3,29,26,5,6,4,7,8,9,20,21,30,31,10,11,27,32,12,13,15,17,16,18,14,19,22,35,33,37,38,36,34/E:(2,3)(6,7)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;;;s13;s22;s23s26;;s29;s29;s24s25s27;d19;s14s22;s19;s15s16;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s32;s35;/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;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-6.3495,.1928,0;6.0091,-.464,0;7.1691,.3449,0;-5.3392,-1.5333,0;5.2002,.6961,0;-5.8443,-.6702,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;6.1847,.5205,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-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;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;5.5168,-.3762,0;6.5013,-.5518,0;5.9213,-.9562,0;7.0813,-.1473,0;7.2569,.8371,0;7.6614,.2571,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;5.288,1.1883,0;5.1124,.2039,0;-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;6.2725,1.0127,0;3.3535,3.1793,0;

Duplicates CHEMBL109773_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.sdf

Formula	C₃₂H₃₈O₆
MW	518.65
InChIKey	MVEJBLDUMKNERO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
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	2
XLogP3	0
XLogP	7.19
logP	7.4738
PSA	74.22
MR	149.653
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.39256
PM7_Total_Energy_ev	-6215.01566
PM7_Electronic_Energy_ev	-65260.30067
PM7_Dipole_Debye	3.6129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	488.89
PM7_COSMO_Volue_cubic_ang	669.67
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.1452640289855074
OPENEYE_Name	(2~{R})-2-isobutyl-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(C)C
Canonical_SMILES	CCCc1cc(ccc1OCCCOc1ccc2c(c1)O[C@](CC2)(CC(C)C)C(=O)O)Oc1ccccc1
InChI	1/C32H38O6/c1-4-9-25-20-28(37-26-10-6-5-7-11-26)14-15-29(25)36-19-8-18-35-27-13-12-24-16-17-32(31(33)34,22-23(2)3)38-30(24)21-27/h5-7,10-15,20-21,23H,4,8-9,16-19,22H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H38O6/c1-4-9-25-20-28(37-26-10-6-5-7-11-26)14-15-29(25)36-19-8-18-35-27-13-12-24-16-17-32(31(33)34,22-23(2)3)38-30(24)21-27/h5-7,10-15,20-21,23H,4,8-9,16-19,22H2,1-3H3,(H,33,34)/t32-/m1/s1
AuxInfo	1/1/N:23,24,25,28,1,2,3,29,26,5,6,4,7,8,9,20,21,30,31,10,11,27,32,12,13,15,17,16,18,14,19,22,33,35,37,38,36,34/E:(2,3)(6,7)(10,11)(33,34)/F:23,24,25,28,1,2,3,29,26,5,6,4,7,8,9,20,21,30,31,10,11,27,32,12,13,15,17,16,18,14,19,22,35,33,37,38,36,34/E:(2,3)(6,7)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4;s10;s11d12;d5s6;s8d10;s7d11;s9d13;;s12;s20;s19s21;;;;s13;s22;s23s26;;s29;s29;s24s25s27;d19;s14s22;s19;s15s16;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s32;s35;/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;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-6.3495,.1928,0;6.0091,-.464,0;7.1691,.3449,0;-5.3392,-1.5333,0;5.2002,.6961,0;-5.8443,-.6702,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;6.1847,.5205,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-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;-5.918,.4454,0;-6.781,-.0598,0;-6.6021,.6243,0;5.5168,-.3762,0;6.5013,-.5518,0;5.9213,-.9562,0;7.0813,-.1473,0;7.2569,.8371,0;7.6614,.2571,0;-4.9077,-1.2807,0;-5.7707,-1.7858,0;5.288,1.1883,0;5.1124,.2039,0;-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;6.2725,1.0127,0;3.3535,3.1793,0;
Duplicates	CHEMBL109773_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109773_s0.sdf