CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195497_t1 (108561)

Formula C₅H₁₀O₂

MW 102.13

InChIKey VKYKDJZVZBURQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

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 0.22

logP 0.2022

PSA 37.3

MR 27.5108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.60008

PM7_Total_Energy_ev -1339.72891

PM7_Electronic_Energy_ev -5683.59622

PM7_Dipole_Debye 3.00996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 143.26

PM7_COSMO_Volue_cubic_ang 139.1

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 10.472

PM7_Global_Hardness_ev 5.236

PM7_Global_Softness_ev 0.19098548510313215

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.309

PM7_Electrophilicity_ev 2.4944920741023684

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

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

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

InChI 1/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3

InChI_3D 1S/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,7,6/E:(1,2)/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s1;s1s2s3;s1;d4;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;/rC:;-1,1,0;-1,-1,0;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;0,.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;1.25,.433,0;-1.5,0,0;.433,-1.25,0;

Duplicates ChEBI195497_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	VKYKDJZVZBURQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
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	0.22
logP	0.2022
PSA	37.3
MR	27.5108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.60008
PM7_Total_Energy_ev	-1339.72891
PM7_Electronic_Energy_ev	-5683.59622
PM7_Dipole_Debye	3.00996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	143.26
PM7_COSMO_Volue_cubic_ang	139.1
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	10.472
PM7_Global_Hardness_ev	5.236
PM7_Global_Softness_ev	0.19098548510313215
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.309
PM7_Electrophilicity_ev	2.4944920741023684
OPENEYE_Name	(2~{S})-2-hydroxy-3-methyl-butanal
SMILES	C(C=O)(C(C)C)O
Canonical_SMILES	O=C[C@H](C(C)C)O
InChI	1/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3
InChI_3D	1S/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,7,6/E:(1,2)/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s1;s1s2s3;s1;d4;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;/rC:;-1,1,0;-1,-1,0;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;0,.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;1.25,.433,0;-1.5,0,0;.433,-1.25,0;
Duplicates	ChEBI195497_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195497_t1.sdf