CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110225 (11043)

Formula C₂₂H₂₇NO₃

MW 353.46

InChIKey UULLOISKQVXKGF-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.8864

PSA 66.4

MR 105.788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.4449

PM7_Total_Energy_ev -4140.3659

PM7_Electronic_Energy_ev -30484.50184

PM7_Dipole_Debye 4.23668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 424.22

PM7_COSMO_Volue_cubic_ang 459.72

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 2.195252840586297

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

SMILES c1cc(ccc1Cc2ccc(cc2)NC(=O)C)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)NC(=O)C

InChI 1/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,13,11,9,10,12,14,23,24,25,26/E:(8,9)(10,11)(12,13)(14,15)(25,26)/F:15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,13,11,9,10,12,14,23,24,26,25/E:(8,9)(10,11)(12,13)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s13;s9s10;s11;s14;s17;s18;s19;s20s21;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.2475,0;-.8675,-3.2475,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;.866,-6.2604,0;0,9.0104,0;.866,-7.2604,0;0,-1.75,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.7604,0;1.7321,-5.7604,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1.366,-7.2604,0;.366,-7.2604,0;.866,-7.7604,0;.5,-1.75,0;-.5,-1.75,0;-.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;-.433,-6.0104,0;-.866,10.0104,0;

Duplicates CHEMBL110225

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.sdf

Formula	C₂₂H₂₇NO₃
MW	353.46
InChIKey	UULLOISKQVXKGF-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.8864
PSA	66.4
MR	105.788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.4449
PM7_Total_Energy_ev	-4140.3659
PM7_Electronic_Energy_ev	-30484.50184
PM7_Dipole_Debye	4.23668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	424.22
PM7_COSMO_Volue_cubic_ang	459.72
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	2.195252840586297
OPENEYE_Name	7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)NC(=O)C)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)NC(=O)C
InChI	1/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,13,11,9,10,12,14,23,24,25,26/E:(8,9)(10,11)(12,13)(14,15)(25,26)/F:15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,13,11,9,10,12,14,23,24,26,25/E:(8,9)(10,11)(12,13)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s13;s9s10;s11;s14;s17;s18;s19;s20s21;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.2475,0;-.8675,-3.2475,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;.866,-6.2604,0;0,9.0104,0;.866,-7.2604,0;0,-1.75,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.7604,0;1.7321,-5.7604,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1.366,-7.2604,0;.366,-7.2604,0;.866,-7.7604,0;.5,-1.75,0;-.5,-1.75,0;-.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;-.433,-6.0104,0;-.866,10.0104,0;
Duplicates	CHEMBL110225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110225.sdf