CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02296 (2561)

Formula C₅H₁₂O

MW 88.15

InChIKey PHTQWCKDNZKARW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 3

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 1.08

logP 1.0248

PSA 20.23

MR 27.3108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.23984

PM7_Total_Energy_ev -1071.97085

PM7_Electronic_Energy_ev -4622.32733

PM7_Dipole_Debye 1.89243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev 2.896

PM7_COSMO_Area_square_ang 143.38

PM7_COSMO_Volue_cubic_ang 134.74

PM7_Electron_Affinity_ev -2.896

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 13.376

PM7_Global_Hardness_ev 6.688

PM7_Global_Softness_ev 0.14952153110047847

PM7_Chemical_Potential_ev -3.792

PM7_Electronigativity_ev 3.792

PM7_Back_Donation_Energy_ev -1.672

PM7_Electrophilicity_ev 1.0750047846889952

OPENEYE_Name 3-methylbutan-1-ol

SMILES CC(C)CCO

Canonical_SMILES OCCC(C)C

InChI 1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)/rA:18nCCCCCOHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;

Duplicates DB02296

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.sdf

Formula	C₅H₁₂O
MW	88.15
InChIKey	PHTQWCKDNZKARW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	3
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	1.08
logP	1.0248
PSA	20.23
MR	27.3108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.23984
PM7_Total_Energy_ev	-1071.97085
PM7_Electronic_Energy_ev	-4622.32733
PM7_Dipole_Debye	1.89243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	2.896
PM7_COSMO_Area_square_ang	143.38
PM7_COSMO_Volue_cubic_ang	134.74
PM7_Electron_Affinity_ev	-2.896
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	13.376
PM7_Global_Hardness_ev	6.688
PM7_Global_Softness_ev	0.14952153110047847
PM7_Chemical_Potential_ev	-3.792
PM7_Electronigativity_ev	3.792
PM7_Back_Donation_Energy_ev	-1.672
PM7_Electrophilicity_ev	1.0750047846889952
OPENEYE_Name	3-methylbutan-1-ol
SMILES	CC(C)CCO
Canonical_SMILES	OCCC(C)C
InChI	1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)/rA:18nCCCCCOHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;
Duplicates	DB02296
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02296.sdf