CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185431 (100061)

Formula C₅H₁₂O₂

MW 104.15

InChIKey ALQSHHUCVQOPAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.1413

PSA 40.46

MR 28.4726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.81241

PM7_Total_Energy_ev -1367.06639

PM7_Electronic_Energy_ev -5693.36936

PM7_Dipole_Debye 3.67799

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.602

PM7_LUMO_Energy_ev 2.718

PM7_COSMO_Area_square_ang 158.97

PM7_COSMO_Volue_cubic_ang 145.79

PM7_Electron_Affinity_ev -2.718

PM7_Ionization_Energy_ev 10.602

PM7_Energy_Gap_ev 13.32

PM7_Global_Hardness_ev 6.66

PM7_Global_Softness_ev 0.15015015015015015

PM7_Chemical_Potential_ev -3.942

PM7_Electronigativity_ev 3.942

PM7_Back_Donation_Energy_ev -1.665

PM7_Electrophilicity_ev 1.166618918918919

OPENEYE_Name pentane-1,5-diol

SMILES C(CCO)CCO

Canonical_SMILES OCCCCCO

InChI 1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

InChI_3D 1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:19nCCCCCOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;-3.25,-.433,0;

Duplicates ChEBI185431

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.sdf

Formula	C₅H₁₂O₂
MW	104.15
InChIKey	ALQSHHUCVQOPAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.1413
PSA	40.46
MR	28.4726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.81241
PM7_Total_Energy_ev	-1367.06639
PM7_Electronic_Energy_ev	-5693.36936
PM7_Dipole_Debye	3.67799
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.602
PM7_LUMO_Energy_ev	2.718
PM7_COSMO_Area_square_ang	158.97
PM7_COSMO_Volue_cubic_ang	145.79
PM7_Electron_Affinity_ev	-2.718
PM7_Ionization_Energy_ev	10.602
PM7_Energy_Gap_ev	13.32
PM7_Global_Hardness_ev	6.66
PM7_Global_Softness_ev	0.15015015015015015
PM7_Chemical_Potential_ev	-3.942
PM7_Electronigativity_ev	3.942
PM7_Back_Donation_Energy_ev	-1.665
PM7_Electrophilicity_ev	1.166618918918919
OPENEYE_Name	pentane-1,5-diol
SMILES	C(CCO)CCO
Canonical_SMILES	OCCCCCO
InChI	1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChI_3D	1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)(6,7)/rA:19nCCCCCOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;-3.25,-.433,0;
Duplicates	ChEBI185431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185431.sdf