CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189086_s0 (103338)

Formula C₅H₁₂O₂

MW 104.15

InChIKey JSGVZVOGOQILFM-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.4037

PSA 29.46

MR 28.3958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.54006

PM7_Total_Energy_ev -1366.78346

PM7_Electronic_Energy_ev -5978.43151

PM7_Dipole_Debye 2.64202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev 2.253

PM7_COSMO_Area_square_ang 154.6

PM7_COSMO_Volue_cubic_ang 146.44

PM7_Electron_Affinity_ev -2.253

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 12.268

PM7_Global_Hardness_ev 6.134

PM7_Global_Softness_ev 0.163025758069775

PM7_Chemical_Potential_ev -3.881

PM7_Electronigativity_ev 3.881

PM7_Back_Donation_Energy_ev -1.5335

PM7_Electrophilicity_ev 1.2277601075970004

OPENEYE_Name (3~{R})-3-methoxybutan-1-ol

SMILES CC(CCO)OC

Canonical_SMILES C[C@@H](OC)CCO

InChI 1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:19cCCCCCOOHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;-2,1,0;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;-2.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;

Duplicates ChEBI189086_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.sdf

Formula	C₅H₁₂O₂
MW	104.15
InChIKey	JSGVZVOGOQILFM-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.4037
PSA	29.46
MR	28.3958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.54006
PM7_Total_Energy_ev	-1366.78346
PM7_Electronic_Energy_ev	-5978.43151
PM7_Dipole_Debye	2.64202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	2.253
PM7_COSMO_Area_square_ang	154.6
PM7_COSMO_Volue_cubic_ang	146.44
PM7_Electron_Affinity_ev	-2.253
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	12.268
PM7_Global_Hardness_ev	6.134
PM7_Global_Softness_ev	0.163025758069775
PM7_Chemical_Potential_ev	-3.881
PM7_Electronigativity_ev	3.881
PM7_Back_Donation_Energy_ev	-1.5335
PM7_Electrophilicity_ev	1.2277601075970004
OPENEYE_Name	(3~{R})-3-methoxybutan-1-ol
SMILES	CC(CCO)OC
Canonical_SMILES	C[C@@H](OC)CCO
InChI	1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:19cCCCCCOOHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;-2,1,0;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;-2.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;
Duplicates	ChEBI189086_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189086_s0.sdf