CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48945_s0 (14119)

Formula C₅H₁₂O

MW 88.15

InChIKey QPRQEDXDYOZYLA-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 3

Unbranched_Chain 2

Chiral_Centers 1

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 -68.18173

PM7_Total_Energy_ev -1071.87799

PM7_Electronic_Energy_ev -4722.27484

PM7_Dipole_Debye 1.72387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev 3.05

PM7_COSMO_Area_square_ang 140.83

PM7_COSMO_Volue_cubic_ang 134.59

PM7_Electron_Affinity_ev -3.05

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 13.444

PM7_Global_Hardness_ev 6.722

PM7_Global_Softness_ev 0.1487652484379649

PM7_Chemical_Potential_ev -3.672

PM7_Electronigativity_ev 3.672

PM7_Back_Donation_Energy_ev -1.6805

PM7_Electrophilicity_ev 1.0029443617970841

OPENEYE_Name (2~{R})-2-methylbutan-1-ol

SMILES CCC(C)CO

Canonical_SMILES CC[C@H](CO)C

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

InChI_3D 1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:18cCCCCCOHHHHHHHHHHHH/rB:;s1;;s2s3s4;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;2,-1,0;1,0,0;3,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;3,.5,0;3,-.5,0;2,.5,0;4.25,.433,0;

Duplicates ChEBI48945_s0;ChEBI50624;ChEBI50625

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.sdf

Formula	C₅H₁₂O
MW	88.15
InChIKey	QPRQEDXDYOZYLA-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	3
Unbranched_Chain	2
Chiral_Centers	1
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	-68.18173
PM7_Total_Energy_ev	-1071.87799
PM7_Electronic_Energy_ev	-4722.27484
PM7_Dipole_Debye	1.72387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	3.05
PM7_COSMO_Area_square_ang	140.83
PM7_COSMO_Volue_cubic_ang	134.59
PM7_Electron_Affinity_ev	-3.05
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	13.444
PM7_Global_Hardness_ev	6.722
PM7_Global_Softness_ev	0.1487652484379649
PM7_Chemical_Potential_ev	-3.672
PM7_Electronigativity_ev	3.672
PM7_Back_Donation_Energy_ev	-1.6805
PM7_Electrophilicity_ev	1.0029443617970841
OPENEYE_Name	(2~{R})-2-methylbutan-1-ol
SMILES	CCC(C)CO
Canonical_SMILES	CC[C@H](CO)C
InChI	1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:18cCCCCCOHHHHHHHHHHHH/rB:;s1;;s2s3s4;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;2,-1,0;1,0,0;3,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;3,.5,0;3,-.5,0;2,.5,0;4.25,.433,0;
Duplicates	ChEBI48945_s0;ChEBI50624;ChEBI50625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48945_s0.sdf