CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188808 (2530804)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey RVUOBDUFBPNYQT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 6.3194

PSA 55.76

MR 117.789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.93782

PM7_Total_Energy_ev -4629.99397

PM7_Electronic_Energy_ev -35340.73719

PM7_Dipole_Debye 3.95847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 457.71

PM7_COSMO_Volue_cubic_ang 495.99

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 2.825168690116813

OPENEYE_Name 8-[3-(6-methoxy-2-naphthyl)phenoxy]octanoic acid

SMILES c1cc(cc(c1)OCCCCCCCC(=O)O)c2ccc3cc(ccc3c2)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)c1cccc(c1)OCCCCCCCC(=O)O

InChI 1/C25H28O4/c1-28-23-14-13-21-16-20(11-12-22(21)17-23)19-8-7-9-24(18-19)29-15-6-4-2-3-5-10-25(26)27/h7-9,11-14,16-18H,2-6,10,15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H28O4/c1-28-23-14-13-21-16-20(11-12-22(21)17-23)19-8-7-9-24(18-19)29-15-6-4-2-3-5-10-25(26)27/h7-9,11-14,16-18H,2-6,10,15H2,1H3,(H,26,27)

AuxInfo 1/1/N:18,22,21,23,20,24,1,4,6,19,5,2,3,7,25,8,9,10,14,13,11,12,15,16,17,26,27,28,29/E:(26,27)/F:18,22,21,23,20,24,1,4,6,19,5,2,3,7,25,8,9,10,14,13,11,12,15,16,17,27,26,28,29/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;;s3s8;s2s9d11;s5d8;s4d10s13;s7d9;d6s10;;;s17;s19;s20;s21;s22;s23;s24;d17;s17;s15s18;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-1.7285,-2.0063,0;.8679,1.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;0,1.0057,0;-2.6005,-1.5062,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;3.4735,1.0079,0;-2.6093,-.5011,0;-10.3934,-4.0234,0;5.2056,1.0084,0;-9.5288,-3.521,0;-8.6643,-3.0185,0;-7.7997,-2.516,0;-6.9351,-2.0135,0;-6.0705,-1.511,0;-5.2059,-1.0085,0;-4.3413,-.506,0;-11.2609,-3.5259,0;-10.3906,-5.0234,0;4.3394,1.5081,0;-3.4767,-.0036,0;-1.7263,-2.5063,0;.8679,2.0135,0;2.6037,-.9989,0;-.4316,-1.75,0;-.4337,1.2544,0;-3.032,-1.7587,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-9.7801,-3.0887,0;-9.2776,-3.9532,0;-8.9155,-2.5862,0;-8.413,-3.4508,0;-8.0509,-2.0837,0;-7.5484,-2.9483,0;-7.1863,-1.5812,0;-6.6838,-2.4458,0;-6.3217,-1.0787,0;-5.8193,-1.9433,0;-5.4572,-.5762,0;-4.9547,-1.4408,0;-4.5926,-.0737,0;-4.0901,-.9383,0;-10.8228,-5.2747,0;

Duplicates CHEMBL5188808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	RVUOBDUFBPNYQT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	6.3194
PSA	55.76
MR	117.789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.93782
PM7_Total_Energy_ev	-4629.99397
PM7_Electronic_Energy_ev	-35340.73719
PM7_Dipole_Debye	3.95847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	457.71
PM7_COSMO_Volue_cubic_ang	495.99
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	2.825168690116813
OPENEYE_Name	8-[3-(6-methoxy-2-naphthyl)phenoxy]octanoic acid
SMILES	c1cc(cc(c1)OCCCCCCCC(=O)O)c2ccc3cc(ccc3c2)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)c1cccc(c1)OCCCCCCCC(=O)O
InChI	1/C25H28O4/c1-28-23-14-13-21-16-20(11-12-22(21)17-23)19-8-7-9-24(18-19)29-15-6-4-2-3-5-10-25(26)27/h7-9,11-14,16-18H,2-6,10,15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H28O4/c1-28-23-14-13-21-16-20(11-12-22(21)17-23)19-8-7-9-24(18-19)29-15-6-4-2-3-5-10-25(26)27/h7-9,11-14,16-18H,2-6,10,15H2,1H3,(H,26,27)
AuxInfo	1/1/N:18,22,21,23,20,24,1,4,6,19,5,2,3,7,25,8,9,10,14,13,11,12,15,16,17,26,27,28,29/E:(26,27)/F:18,22,21,23,20,24,1,4,6,19,5,2,3,7,25,8,9,10,14,13,11,12,15,16,17,27,26,28,29/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;;s3s8;s2s9d11;s5d8;s4d10s13;s7d9;d6s10;;;s17;s19;s20;s21;s22;s23;s24;d17;s17;s15s18;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-1.7285,-2.0063,0;.8679,1.5135,0;2.6038,-.4989,0;-.8653,-1.5013,0;0,1.0057,0;-2.6005,-1.5062,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7373,-.0011,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;3.4735,1.0079,0;-2.6093,-.5011,0;-10.3934,-4.0234,0;5.2056,1.0084,0;-9.5288,-3.521,0;-8.6643,-3.0185,0;-7.7997,-2.516,0;-6.9351,-2.0135,0;-6.0705,-1.511,0;-5.2059,-1.0085,0;-4.3413,-.506,0;-11.2609,-3.5259,0;-10.3906,-5.0234,0;4.3394,1.5081,0;-3.4767,-.0036,0;-1.7263,-2.5063,0;.8679,2.0135,0;2.6037,-.9989,0;-.4316,-1.75,0;-.4337,1.2544,0;-3.032,-1.7587,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7372,.4989,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-9.7801,-3.0887,0;-9.2776,-3.9532,0;-8.9155,-2.5862,0;-8.413,-3.4508,0;-8.0509,-2.0837,0;-7.5484,-2.9483,0;-7.1863,-1.5812,0;-6.6838,-2.4458,0;-6.3217,-1.0787,0;-5.8193,-1.9433,0;-5.4572,-.5762,0;-4.9547,-1.4408,0;-4.5926,-.0737,0;-4.0901,-.9383,0;-10.8228,-5.2747,0;
Duplicates	CHEMBL5188808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188808.sdf