CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37552_t0 (12111)

Formula C₅H₁₀O₃

MW 118.13

InChIKey WATMHGCATZZWKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.4157

PSA 46.53

MR 28.5958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.33779

PM7_Total_Energy_ev -1634.52067

PM7_Electronic_Energy_ev -6805.46661

PM7_Dipole_Debye 4.65556

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 163.53

PM7_COSMO_Volue_cubic_ang 149.55

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 10.503

PM7_Global_Hardness_ev 5.2515

PM7_Global_Softness_ev 0.19042178425211845

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.312875

PM7_Electrophilicity_ev 2.4189888841283445

OPENEYE_Name 1-ethoxy-3-hydroxy-propan-2-one

SMILES C(=O)(CO)COCC

Canonical_SMILES CCOCC(=O)CO

InChI 1/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3

AuxInfo 1/0/N:2,5,3,4,1,7,6,8/rA:18nCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;d1;s3;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.75,-2.1651,0;

Duplicates ChEBI37552_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	WATMHGCATZZWKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.4157
PSA	46.53
MR	28.5958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.33779
PM7_Total_Energy_ev	-1634.52067
PM7_Electronic_Energy_ev	-6805.46661
PM7_Dipole_Debye	4.65556
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	163.53
PM7_COSMO_Volue_cubic_ang	149.55
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	10.503
PM7_Global_Hardness_ev	5.2515
PM7_Global_Softness_ev	0.19042178425211845
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.312875
PM7_Electrophilicity_ev	2.4189888841283445
OPENEYE_Name	1-ethoxy-3-hydroxy-propan-2-one
SMILES	C(=O)(CO)COCC
Canonical_SMILES	CCOCC(=O)CO
InChI	1/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3
AuxInfo	1/0/N:2,5,3,4,1,7,6,8/rA:18nCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;d1;s3;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.75,-2.1651,0;
Duplicates	ChEBI37552_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t0.sdf