CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195449_t1 (108525)

Formula C₆H₁₂O₂

MW 116.16

InChIKey IBQPEMCNMXJFSB-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 2

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 -95.38272

PM7_Total_Energy_ev -1489.62538

PM7_Electronic_Energy_ev -6990.75375

PM7_Dipole_Debye 2.99929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 158.75

PM7_COSMO_Volue_cubic_ang 160.92

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 2.4441764214046824

OPENEYE_Name (2~{S},3~{S})-2-hydroxy-3-methyl-pentanal

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

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

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

InChI_3D 1S/C6H12O2/c1-3-5(2)6(8)4-7/h4-6,8H,3H2,1-2H3/t5-,6+/m0/s1

AuxInfo 1/0/N:2,3,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s2;s1s3s5;s1;d4;s1;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s7;/rC:;-3,0,0;-1,1,0;1,0,0;-2,0,0;-1,0,0;0,-1,0;1.5,-.866,0;0,.5,0;-3,.5,0;-3,-.5,0;-3.5,0,0;-.5,1,0;-1.5,1,0;-1,1.5,0;1.25,.433,0;-2,-.5,0;-2,.5,0;-1,-.5,0;.433,-1.25,0;

Duplicates ChEBI195449_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	IBQPEMCNMXJFSB-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	2
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	-95.38272
PM7_Total_Energy_ev	-1489.62538
PM7_Electronic_Energy_ev	-6990.75375
PM7_Dipole_Debye	2.99929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	158.75
PM7_COSMO_Volue_cubic_ang	160.92
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	2.4441764214046824
OPENEYE_Name	(2~{S},3~{S})-2-hydroxy-3-methyl-pentanal
SMILES	C(C=O)(C(C)CC)O
Canonical_SMILES	CC[C@@H]([C@@H](C=O)O)C
InChI	1/C6H12O2/c1-3-5(2)6(8)4-7/h4-6,8H,3H2,1-2H3
InChI_3D	1S/C6H12O2/c1-3-5(2)6(8)4-7/h4-6,8H,3H2,1-2H3/t5-,6+/m0/s1
AuxInfo	1/0/N:2,3,5,4,6,1,8,7/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s2;s1s3s5;s1;d4;s1;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s7;/rC:;-3,0,0;-1,1,0;1,0,0;-2,0,0;-1,0,0;0,-1,0;1.5,-.866,0;0,.5,0;-3,.5,0;-3,-.5,0;-3.5,0,0;-.5,1,0;-1.5,1,0;-1,1.5,0;1.25,.433,0;-2,-.5,0;-2,.5,0;-1,-.5,0;.433,-1.25,0;
Duplicates	ChEBI195449_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195449_t1.sdf