CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03266 (3546)

Formula C₅H₈O₂

MW 100.12

InChIKey SXRSQZLOMIGNAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.5545

PSA 34.14

MR 26.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.16492

PM7_Total_Energy_ev -1312.34428

PM7_Electronic_Energy_ev -5032.62622

PM7_Dipole_Debye 5.7379

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 143.92

PM7_COSMO_Volue_cubic_ang 132.88

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 2.1749537454238244

OPENEYE_Name pentanedial

SMILES C(=O)CCCC=O

Canonical_SMILES O=CCCCC=O

InChI 1/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

InChI_3D 1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

AuxInfo 1/0/N:5,3,4,1,2,6,7/E:(2,3)(4,5)(6,7)/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-.25,.433,0;-1.75,-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;

Duplicates DB03266

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	SXRSQZLOMIGNAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.5545
PSA	34.14
MR	26.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.16492
PM7_Total_Energy_ev	-1312.34428
PM7_Electronic_Energy_ev	-5032.62622
PM7_Dipole_Debye	5.7379
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	143.92
PM7_COSMO_Volue_cubic_ang	132.88
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	2.1749537454238244
OPENEYE_Name	pentanedial
SMILES	C(=O)CCCC=O
Canonical_SMILES	O=CCCCC=O
InChI	1/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
InChI_3D	1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
AuxInfo	1/0/N:5,3,4,1,2,6,7/E:(2,3)(4,5)(6,7)/rA:15nCCCCCOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-.25,.433,0;-1.75,-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;
Duplicates	DB03266
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03266.sdf