CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195499_t1 (108564)

Formula C₆H₁₂O₂

MW 116.16

InChIKey JXHLRWGQMIUGOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.5923

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.92854

PM7_Total_Energy_ev -1489.70043

PM7_Electronic_Energy_ev -6815.75103

PM7_Dipole_Debye 3.11418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 163.91

PM7_COSMO_Volue_cubic_ang 161.4

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 2.5249746529439925

OPENEYE_Name (2~{R})-2-hydroxy-4-methyl-pentanal

SMILES C(CC(C)C)(C=O)O

Canonical_SMILES O=C[C@@H](CC(C)C)O

InChI 1/C6H12O2/c1-5(2)3-6(8)4-7/h4-6,8H,3H2,1-2H3

InChI_3D 1S/C6H12O2/c1-5(2)3-6(8)4-7/h4-6,8H,3H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,8,7/E:(1,2)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s1;s2s3s4;s1;d5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;/rC:;2,1,0;3,0,0;1,0,0;-1,0,0;2,0,0;0,-1,0;-1.5,.866,0;0,.5,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2,-.5,0;-.433,-1.25,0;

Duplicates ChEBI195499_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	JXHLRWGQMIUGOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.5923
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.92854
PM7_Total_Energy_ev	-1489.70043
PM7_Electronic_Energy_ev	-6815.75103
PM7_Dipole_Debye	3.11418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	163.91
PM7_COSMO_Volue_cubic_ang	161.4
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	2.5249746529439925
OPENEYE_Name	(2~{R})-2-hydroxy-4-methyl-pentanal
SMILES	C(CC(C)C)(C=O)O
Canonical_SMILES	O=C[C@@H](CC(C)C)O
InChI	1/C6H12O2/c1-5(2)3-6(8)4-7/h4-6,8H,3H2,1-2H3
InChI_3D	1S/C6H12O2/c1-5(2)3-6(8)4-7/h4-6,8H,3H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,8,7/E:(1,2)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s1;s2s3s4;s1;d5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;/rC:;2,1,0;3,0,0;1,0,0;-1,0,0;2,0,0;0,-1,0;-1.5,.866,0;0,.5,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;-1.25,-.433,0;2,-.5,0;-.433,-1.25,0;
Duplicates	ChEBI195499_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195499_t1.sdf