CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48943 (14117)

Formula C₄H₈O

MW 72.11

InChIKey AMIMRNSIRUDHCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

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 0.84

logP 0.8413

PSA 17.07

MR 21.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.24082

PM7_Total_Energy_ev -894.66738

PM7_Electronic_Energy_ev -3266.82128

PM7_Dipole_Debye 3.04783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 118.28

PM7_COSMO_Volue_cubic_ang 106.55

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 10.668

PM7_Global_Hardness_ev 5.334

PM7_Global_Softness_ev 0.18747656542932134

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -1.3335

PM7_Electrophilicity_ev 2.0609974690663666

OPENEYE_Name 2-methylpropanal

SMILES C(=O)C(C)C

Canonical_SMILES O=CC(C)C

InChI 1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

InChI_3D 1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5/E:(1,2)/rA:13nCCCCOHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;

Duplicates ChEBI48943

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	AMIMRNSIRUDHCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
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	0.84
logP	0.8413
PSA	17.07
MR	21.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.24082
PM7_Total_Energy_ev	-894.66738
PM7_Electronic_Energy_ev	-3266.82128
PM7_Dipole_Debye	3.04783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	118.28
PM7_COSMO_Volue_cubic_ang	106.55
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	10.668
PM7_Global_Hardness_ev	5.334
PM7_Global_Softness_ev	0.18747656542932134
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-1.3335
PM7_Electrophilicity_ev	2.0609974690663666
OPENEYE_Name	2-methylpropanal
SMILES	C(=O)C(C)C
Canonical_SMILES	O=CC(C)C
InChI	1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChI_3D	1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5/E:(1,2)/rA:13nCCCCOHHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;
Duplicates	ChEBI48943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48943.sdf