CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15447 (12472)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey PEGQOIGYZLJMIB-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.0464

PSA 37.3

MR 62.1808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.97979

PM7_Total_Energy_ev -2431.36099

PM7_Electronic_Energy_ev -14693.37816

PM7_Dipole_Debye 1.58412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 268.25

PM7_COSMO_Volue_cubic_ang 279.51

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.608

PM7_Global_Hardness_ev 4.804

PM7_Global_Softness_ev 0.20815986677768525

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.201

PM7_Electrophilicity_ev 2.3157877810158203

OPENEYE_Name 2-(3-pentylphenyl)acetic acid

SMILES c1cc(cc(c1)CCCCC)CC(=O)O

Canonical_SMILES CCCCCc1cccc(c1)CC(=O)O

InChI 1/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)

AuxInfo 1/1/N:8,11,13,12,1,10,3,2,4,9,6,5,7,14,15/E:(14,15)/F:8,11,13,12,1,10,3,2,4,9,6,5,7,15,14/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;s6;s8;s10;s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;-4,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;2.5966,-1.505,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;1.9834,.4289,0;1.4822,-.4364,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;3.8975,-.2569,0;

Duplicates DB15447

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	PEGQOIGYZLJMIB-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.0464
PSA	37.3
MR	62.1808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.97979
PM7_Total_Energy_ev	-2431.36099
PM7_Electronic_Energy_ev	-14693.37816
PM7_Dipole_Debye	1.58412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	268.25
PM7_COSMO_Volue_cubic_ang	279.51
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.608
PM7_Global_Hardness_ev	4.804
PM7_Global_Softness_ev	0.20815986677768525
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.201
PM7_Electrophilicity_ev	2.3157877810158203
OPENEYE_Name	2-(3-pentylphenyl)acetic acid
SMILES	c1cc(cc(c1)CCCCC)CC(=O)O
Canonical_SMILES	CCCCCc1cccc(c1)CC(=O)O
InChI	1/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
AuxInfo	1/1/N:8,11,13,12,1,10,3,2,4,9,6,5,7,14,15/E:(14,15)/F:8,11,13,12,1,10,3,2,4,9,6,5,7,15,14/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;s6;s8;s10;s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;-4,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;2.5966,-1.505,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;1.9834,.4289,0;1.4822,-.4364,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;3.8975,-.2569,0;
Duplicates	DB15447
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15447.sdf