CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110179 (10991)

Formula C₂₁H₂₆O₃

MW 326.43

InChIKey QCJRSGYLZFVONZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.8636

PSA 46.53

MR 97.9668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.71402

PM7_Total_Energy_ev -3816.96822

PM7_Electronic_Energy_ev -27391.48671

PM7_Dipole_Debye 2.3645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 397.69

PM7_COSMO_Volue_cubic_ang 429.64

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.078790767519466

OPENEYE_Name 7-[4-[(4-methoxyphenyl)methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)OC)CCCCCCC(=O)O

Canonical_SMILES COc1ccc(cc1)Cc1ccc(cc1)CCCCCCC(=O)O

InChI 1/C21H26O3/c1-24-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H26O3/c1-24-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)

AuxInfo 1/1/N:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,23,24/E:(8,9)(10,11)(12,13)(14,15)(22,23)/F:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,23,22,24/E:(8,9)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;-.866,9.5104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.616,-5.9434,0;1.116,-5.0774,0;1.299,-5.7604,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;

Duplicates CHEMBL110179

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.sdf

Formula	C₂₁H₂₆O₃
MW	326.43
InChIKey	QCJRSGYLZFVONZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.8636
PSA	46.53
MR	97.9668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.71402
PM7_Total_Energy_ev	-3816.96822
PM7_Electronic_Energy_ev	-27391.48671
PM7_Dipole_Debye	2.3645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	397.69
PM7_COSMO_Volue_cubic_ang	429.64
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.078790767519466
OPENEYE_Name	7-[4-[(4-methoxyphenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)OC)CCCCCCC(=O)O
Canonical_SMILES	COc1ccc(cc1)Cc1ccc(cc1)CCCCCCC(=O)O
InChI	1/C21H26O3/c1-24-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H26O3/c1-24-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
AuxInfo	1/1/N:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,23,24/E:(8,9)(10,11)(12,13)(14,15)(22,23)/F:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,23,22,24/E:(8,9)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;d13;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;-.866,9.5104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.616,-5.9434,0;1.116,-5.0774,0;1.299,-5.7604,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;
Duplicates	CHEMBL110179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110179.sdf