CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44884 (13447)

Formula C₅H₁₂O

MW 88.15

InChIKey AMQJEAYHLZJPGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.1689

PSA 20.23

MR 27.3108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.81738

PM7_Total_Energy_ev -1071.95658

PM7_Electronic_Energy_ev -4503.22062

PM7_Dipole_Debye 1.93415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev 2.873

PM7_COSMO_Area_square_ang 147.3

PM7_COSMO_Volue_cubic_ang 134.3

PM7_Electron_Affinity_ev -2.873

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 13.392

PM7_Global_Hardness_ev 6.696

PM7_Global_Softness_ev 0.14934289127837516

PM7_Chemical_Potential_ev -3.823

PM7_Electronigativity_ev 3.823

PM7_Back_Donation_Energy_ev -1.674

PM7_Electrophilicity_ev 1.0913477449223417

OPENEYE_Name pentan-1-ol

SMILES CCCCCO

Canonical_SMILES CCCCCO

InChI 1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChI_3D 1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6/rA:18nCCCCCOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.433,5.25,0;

Duplicates ChEBI44884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.sdf

Formula	C₅H₁₂O
MW	88.15
InChIKey	AMQJEAYHLZJPGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.1689
PSA	20.23
MR	27.3108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.81738
PM7_Total_Energy_ev	-1071.95658
PM7_Electronic_Energy_ev	-4503.22062
PM7_Dipole_Debye	1.93415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	2.873
PM7_COSMO_Area_square_ang	147.3
PM7_COSMO_Volue_cubic_ang	134.3
PM7_Electron_Affinity_ev	-2.873
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	13.392
PM7_Global_Hardness_ev	6.696
PM7_Global_Softness_ev	0.14934289127837516
PM7_Chemical_Potential_ev	-3.823
PM7_Electronigativity_ev	3.823
PM7_Back_Donation_Energy_ev	-1.674
PM7_Electrophilicity_ev	1.0913477449223417
OPENEYE_Name	pentan-1-ol
SMILES	CCCCCO
Canonical_SMILES	CCCCCO
InChI	1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI_3D	1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:18nCCCCCOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.433,5.25,0;
Duplicates	ChEBI44884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44884.sdf