CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06819 (6132)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey OBKXEAXTFZPCHS-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

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 1.63

logP 2.0939

PSA 37.3

MR 47.6008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.95941

PM7_Total_Energy_ev -1981.42178

PM7_Electronic_Energy_ev -10207.61241

PM7_Dipole_Debye 1.83619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 211.16

PM7_COSMO_Volue_cubic_ang 213.22

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.797

PM7_Global_Hardness_ev 4.8985

PM7_Global_Softness_ev 0.20414412575278146

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.224625

PM7_Electrophilicity_ev 2.2812346891905686

OPENEYE_Name 4-phenylbutanoic acid

SMILES c1ccc(cc1)CCCC(=O)O

Canonical_SMILES OC(=O)CCCc1ccccc1

InChI 1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,10,4,5,8,9,6,7,11,12/E:(2,3)(5,6)(11,12)/F:1,2,3,10,4,5,8,9,6,7,12,11/E:(2,3)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;

Duplicates DB06819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	OBKXEAXTFZPCHS-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
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	1.63
logP	2.0939
PSA	37.3
MR	47.6008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.95941
PM7_Total_Energy_ev	-1981.42178
PM7_Electronic_Energy_ev	-10207.61241
PM7_Dipole_Debye	1.83619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	211.16
PM7_COSMO_Volue_cubic_ang	213.22
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.797
PM7_Global_Hardness_ev	4.8985
PM7_Global_Softness_ev	0.20414412575278146
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.224625
PM7_Electrophilicity_ev	2.2812346891905686
OPENEYE_Name	4-phenylbutanoic acid
SMILES	c1ccc(cc1)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCc1ccccc1
InChI	1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,10,4,5,8,9,6,7,11,12/E:(2,3)(5,6)(11,12)/F:1,2,3,10,4,5,8,9,6,7,12,11/E:(2,3)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;
Duplicates	DB06819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06819.sdf