CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16182_s0 (5449)

Formula C₅H₁₀O

MW 86.13

InChIKey BYGQBDHUGHBGMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.2314

PSA 17.07

MR 26.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.96809

PM7_Total_Energy_ev -1044.65561

PM7_Electronic_Energy_ev -4294.92707

PM7_Dipole_Debye 3.22201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 137

PM7_COSMO_Volue_cubic_ang 128.84

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 10.651

PM7_Global_Hardness_ev 5.3255

PM7_Global_Softness_ev 0.18777579569993427

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.331375

PM7_Electrophilicity_ev 2.0568097127030325

OPENEYE_Name (2~{R})-2-methylbutanal

SMILES C(=O)C(C)CC

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

InChI 1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

InChI_3D 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,6/rA:16cCCCCCOHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;

Duplicates ChEBI16182_s0;ChEBI88414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	BYGQBDHUGHBGMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.2314
PSA	17.07
MR	26.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.96809
PM7_Total_Energy_ev	-1044.65561
PM7_Electronic_Energy_ev	-4294.92707
PM7_Dipole_Debye	3.22201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	137
PM7_COSMO_Volue_cubic_ang	128.84
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	10.651
PM7_Global_Hardness_ev	5.3255
PM7_Global_Softness_ev	0.18777579569993427
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.331375
PM7_Electrophilicity_ev	2.0568097127030325
OPENEYE_Name	(2~{R})-2-methylbutanal
SMILES	C(=O)C(C)CC
Canonical_SMILES	C[C@@H](C=O)CC
InChI	1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChI_3D	1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6/rA:16cCCCCCOHHHHHHHHHH/rB:;;s2;s1s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;
Duplicates	ChEBI16182_s0;ChEBI88414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16182_s0.sdf