CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01919 (2153)

Formula C₅H₁₀O

MW 86.13

InChIKey HGBOYTHUEUWSSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.3755

PSA 17.07

MR 26.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.91213

PM7_Total_Energy_ev -1044.61373

PM7_Electronic_Energy_ev -4185.22235

PM7_Dipole_Debye 2.96016

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 139.84

PM7_COSMO_Volue_cubic_ang 127.81

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 10.756

PM7_Global_Hardness_ev 5.378

PM7_Global_Softness_ev 0.1859427296392711

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.3445

PM7_Electrophilicity_ev 2.1065079955373744

OPENEYE_Name pentanal

SMILES C(=O)CCCC

Canonical_SMILES CCCCC=O

InChI 1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

InChI_3D 1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

AuxInfo 1/0/N:2,4,5,3,1,6/rA:16nCCCCCOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;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;-.25,.433,0;-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;

Duplicates DB01919

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	HGBOYTHUEUWSSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.3755
PSA	17.07
MR	26.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.91213
PM7_Total_Energy_ev	-1044.61373
PM7_Electronic_Energy_ev	-4185.22235
PM7_Dipole_Debye	2.96016
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	139.84
PM7_COSMO_Volue_cubic_ang	127.81
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	10.756
PM7_Global_Hardness_ev	5.378
PM7_Global_Softness_ev	0.1859427296392711
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.3445
PM7_Electrophilicity_ev	2.1065079955373744
OPENEYE_Name	pentanal
SMILES	C(=O)CCCC
Canonical_SMILES	CCCCC=O
InChI	1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChI_3D	1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
AuxInfo	1/0/N:2,4,5,3,1,6/rA:16nCCCCCOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;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;-.25,.433,0;-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;
Duplicates	DB01919
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01919.sdf