CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04051 (4349)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey BYHDDXPKOZIZRV-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

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 2.13

logP 2.484

PSA 37.3

MR 52.4078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.34112

PM7_Total_Energy_ev -2131.39924

PM7_Electronic_Energy_ev -11469.20139

PM7_Dipole_Debye 1.57442

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 231.07

PM7_COSMO_Volue_cubic_ang 235.1

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 2.2693115290269827

OPENEYE_Name 5-phenylpentanoic acid

SMILES c1ccc(cc1)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCc1ccccc1

InChI 1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)/f/h12H

InChI_3D 1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13/E:(2,3)(6,7)(12,13)/F:1,2,3,10,11,4,5,8,9,6,7,13,12/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;.866,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,8.0104,0;

Duplicates DB04051

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	BYHDDXPKOZIZRV-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
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	2.13
logP	2.484
PSA	37.3
MR	52.4078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.34112
PM7_Total_Energy_ev	-2131.39924
PM7_Electronic_Energy_ev	-11469.20139
PM7_Dipole_Debye	1.57442
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	231.07
PM7_COSMO_Volue_cubic_ang	235.1
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	2.2693115290269827
OPENEYE_Name	5-phenylpentanoic acid
SMILES	c1ccc(cc1)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1ccccc1
InChI	1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)/f/h12H
InChI_3D	1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13/E:(2,3)(6,7)(12,13)/F:1,2,3,10,11,4,5,8,9,6,7,13,12/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;.866,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,8.0104,0;
Duplicates	DB04051
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04051.sdf