CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198519 (2541440)

Formula C₁₈H₂₈O₅

MW 324.42

InChIKey BWXCNVXDOUQVFA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.0458

PSA 87.74

MR 91.5818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.7652

PM7_Total_Energy_ev -4066.82396

PM7_Electronic_Energy_ev -28272.94533

PM7_Dipole_Debye 4.49884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 398.72

PM7_COSMO_Volue_cubic_ang 421.78

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.845211075122173

OPENEYE_Name 7-(5-hexyl-4-hydroxy-6-oxo-pyran-2-yl)heptanoic acid

SMILES c1c(c(c(=O)oc1CCCCCCC(=O)O)CCCCCC)O

Canonical_SMILES CCCCCCc1c(O)cc(oc1=O)CCCCCCC(=O)O

InChI 1/C18H28O5/c1-2-3-4-8-11-15-16(19)13-14(23-18(15)22)10-7-5-6-9-12-17(20)21/h13,19H,2-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O5/c1-2-3-4-8-11-15-16(19)13-14(23-18(15)22)10-7-5-6-9-12-17(20)21/h13,19H,2-12H2,1H3,(H,20,21)

AuxInfo 1/1/N:7,11,15,16,17,18,13,12,14,9,8,10,1,4,2,3,6,5,22,20,23,19,21/E:(20,21)/F:7,11,15,16,17,18,13,12,14,9,8,10,1,4,2,3,6,5,22,23,20,19,21/rA:51nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;;s2;s4;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;d5;d6;s4s5;s3;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.94,4.9848,0;6.0593,-2.51,0;1.7328,-.0038,0;-1.735,2.0001,0;-6.0725,4.4874,0;5.194,-2.0088,0;2.5981,-.505,0;-2.6025,2.4976,0;-5.205,3.9899,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-3.47,2.995,0;-4.3375,3.4925,0;1.735,2.0001,0;-6.9429,5.9848,0;0,2.0104,0;0,-1,0;-7.8045,4.4822,0;-1.3001,.2469,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-5.8238,4.9211,0;-6.3212,4.0536,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-4.9563,4.4237,0;-5.4537,3.5562,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.0888,3.9262,0;-4.5862,3.0587,0;.433,-1.25,0;-8.2383,4.731,0;

Duplicates CHEMBL5198519

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.sdf

Formula	C₁₈H₂₈O₅
MW	324.42
InChIKey	BWXCNVXDOUQVFA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.0458
PSA	87.74
MR	91.5818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.7652
PM7_Total_Energy_ev	-4066.82396
PM7_Electronic_Energy_ev	-28272.94533
PM7_Dipole_Debye	4.49884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	398.72
PM7_COSMO_Volue_cubic_ang	421.78
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.845211075122173
OPENEYE_Name	7-(5-hexyl-4-hydroxy-6-oxo-pyran-2-yl)heptanoic acid
SMILES	c1c(c(c(=O)oc1CCCCCCC(=O)O)CCCCCC)O
Canonical_SMILES	CCCCCCc1c(O)cc(oc1=O)CCCCCCC(=O)O
InChI	1/C18H28O5/c1-2-3-4-8-11-15-16(19)13-14(23-18(15)22)10-7-5-6-9-12-17(20)21/h13,19H,2-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O5/c1-2-3-4-8-11-15-16(19)13-14(23-18(15)22)10-7-5-6-9-12-17(20)21/h13,19H,2-12H2,1H3,(H,20,21)
AuxInfo	1/1/N:7,11,15,16,17,18,13,12,14,9,8,10,1,4,2,3,6,5,22,20,23,19,21/E:(20,21)/F:7,11,15,16,17,18,13,12,14,9,8,10,1,4,2,3,6,5,22,23,20,19,21/rA:51nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;;s2;s4;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;d5;d6;s4s5;s3;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.94,4.9848,0;6.0593,-2.51,0;1.7328,-.0038,0;-1.735,2.0001,0;-6.0725,4.4874,0;5.194,-2.0088,0;2.5981,-.505,0;-2.6025,2.4976,0;-5.205,3.9899,0;4.3287,-1.5075,0;3.4634,-1.0063,0;-3.47,2.995,0;-4.3375,3.4925,0;1.735,2.0001,0;-6.9429,5.9848,0;0,2.0104,0;0,-1,0;-7.8045,4.4822,0;-1.3001,.2469,0;5.8087,-2.9427,0;6.3099,-2.0774,0;6.4919,-2.7607,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-5.8238,4.9211,0;-6.3212,4.0536,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-4.9563,4.4237,0;-5.4537,3.5562,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.0888,3.9262,0;-4.5862,3.0587,0;.433,-1.25,0;-8.2383,4.731,0;
Duplicates	CHEMBL5198519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198519.sdf