CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02406 (2674)

Formula C₅H₁₀O₂

MW 102.13

InChIKey NQPDZGIKBAWPEJ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

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 0.75

logP 1.2612

PSA 37.3

MR 27.9208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.69182

PM7_Total_Energy_ev -1340.71137

PM7_Electronic_Energy_ev -5461.78684

PM7_Dipole_Debye 1.86007

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 149.78

PM7_COSMO_Volue_cubic_ang 139.13

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 11.938

PM7_Global_Hardness_ev 5.969

PM7_Global_Softness_ev 0.16753224995811694

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.49225

PM7_Electrophilicity_ev 2.2329174903668956

OPENEYE_Name pentanoic acid

SMILES C(=O)(CCCC)O

Canonical_SMILES CCCCC(=O)O

InChI 1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

AuxInfo 1/1/N:2,4,5,3,1,6,7/E:(6,7)/F:2,4,5,3,1,7,6/rA:17nCCCCCOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates DB02406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	NQPDZGIKBAWPEJ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
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	0.75
logP	1.2612
PSA	37.3
MR	27.9208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.69182
PM7_Total_Energy_ev	-1340.71137
PM7_Electronic_Energy_ev	-5461.78684
PM7_Dipole_Debye	1.86007
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	149.78
PM7_COSMO_Volue_cubic_ang	139.13
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	11.938
PM7_Global_Hardness_ev	5.969
PM7_Global_Softness_ev	0.16753224995811694
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.49225
PM7_Electrophilicity_ev	2.2329174903668956
OPENEYE_Name	pentanoic acid
SMILES	C(=O)(CCCC)O
Canonical_SMILES	CCCCC(=O)O
InChI	1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
AuxInfo	1/1/N:2,4,5,3,1,6,7/E:(6,7)/F:2,4,5,3,1,7,6/rA:17nCCCCCOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	DB02406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02406.sdf