CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106585 (6958)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey OIMJIOIOIVCZPF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

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 3.62

logP 4.2763

PSA 46.53

MR 78.9238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.41961

PM7_Total_Energy_ev -3217.04825

PM7_Electronic_Energy_ev -20814.05261

PM7_Dipole_Debye 2.06266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 319.55

PM7_COSMO_Volue_cubic_ang 341.53

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.3486123470522804

OPENEYE_Name 5-(4-phenoxyphenyl)pentanoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCc1ccc(cc1)Oc1ccccc1

InChI 1/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,16,17,14,6,7,15,4,5,8,9,10,11,12,13,18,19,20/E:(2,3)(7,8)(10,11)(12,13)(18,19)/F:1,2,3,16,17,14,6,7,15,4,5,8,9,10,11,12,13,19,18,20/E:(2,3)(7,8)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;s13;s14;s15s16;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-6.9372,7.7656,0;-3.4731,5.7656,0;-6.0712,7.2656,0;-4.3391,6.2656,0;-5.2052,6.7656,0;-6.9372,8.7656,0;-7.8032,7.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-5.8212,7.6986,0;-6.3212,6.8326,0;-4.5891,5.8326,0;-4.0891,6.6986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-8.2362,7.5156,0;

Duplicates CHEMBL106585

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	OIMJIOIOIVCZPF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
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	3.62
logP	4.2763
PSA	46.53
MR	78.9238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.41961
PM7_Total_Energy_ev	-3217.04825
PM7_Electronic_Energy_ev	-20814.05261
PM7_Dipole_Debye	2.06266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	319.55
PM7_COSMO_Volue_cubic_ang	341.53
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.3486123470522804
OPENEYE_Name	5-(4-phenoxyphenyl)pentanoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1ccc(cc1)Oc1ccccc1
InChI	1/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,16,17,14,6,7,15,4,5,8,9,10,11,12,13,18,19,20/E:(2,3)(7,8)(10,11)(12,13)(18,19)/F:1,2,3,16,17,14,6,7,15,4,5,8,9,10,11,12,13,19,18,20/E:(2,3)(7,8)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;s13;s14;s15s16;d13;s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-6.9372,7.7656,0;-3.4731,5.7656,0;-6.0712,7.2656,0;-4.3391,6.2656,0;-5.2052,6.7656,0;-6.9372,8.7656,0;-7.8032,7.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-5.8212,7.6986,0;-6.3212,6.8326,0;-4.5891,5.8326,0;-4.0891,6.6986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-8.2362,7.5156,0;
Duplicates	CHEMBL106585
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106585.sdf