CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37552_t1 (12112)

Formula C₅H₁₀O₃

MW 118.13

InChIKey PICKBIRWGFJYAO-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 1

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 -0.56

logP -0.4173

PSA 46.53

MR 28.5958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.37378

PM7_Total_Energy_ev -1634.52678

PM7_Electronic_Energy_ev -6883.7774

PM7_Dipole_Debye 3.24469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.238

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 162.31

PM7_COSMO_Volue_cubic_ang 149.82

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 10.238

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 2.42403360356903

OPENEYE_Name (2~{S})-3-ethoxy-2-hydroxy-propanal

SMILES C(C=O)(COCC)O

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

InChI 1/C5H10O3/c1-2-8-4-5(7)3-6/h3,5,7H,2,4H2,1H3

InChI_3D 1S/C5H10O3/c1-2-8-4-5(7)3-6/h3,5,7H,2,4H2,1H3/t5-/m1/s1

AuxInfo 1/0/N:2,5,3,4,1,7,6,8/rA:18cCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;s1;d3;s4s5;s1;s2;s2;s2;s3;s4;s4;s5;s5;s6;/rC:;-4,0,0;1,0,0;-1,0,0;-3,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-4,.5,0;-4,-.5,0;-4.5,0,0;1.25,.433,0;-1,-.5,0;-1,.5,0;-3,-.5,0;-3,.5,0;.433,-1.25,0;

Duplicates ChEBI37552_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	PICKBIRWGFJYAO-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	1
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	-0.56
logP	-0.4173
PSA	46.53
MR	28.5958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.37378
PM7_Total_Energy_ev	-1634.52678
PM7_Electronic_Energy_ev	-6883.7774
PM7_Dipole_Debye	3.24469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.238
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	162.31
PM7_COSMO_Volue_cubic_ang	149.82
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	10.238
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	2.42403360356903
OPENEYE_Name	(2~{S})-3-ethoxy-2-hydroxy-propanal
SMILES	C(C=O)(COCC)O
Canonical_SMILES	CCOC[C@@H](C=O)O
InChI	1/C5H10O3/c1-2-8-4-5(7)3-6/h3,5,7H,2,4H2,1H3
InChI_3D	1S/C5H10O3/c1-2-8-4-5(7)3-6/h3,5,7H,2,4H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:2,5,3,4,1,7,6,8/rA:18cCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;s1;d3;s4s5;s1;s2;s2;s2;s3;s4;s4;s5;s5;s6;/rC:;-4,0,0;1,0,0;-1,0,0;-3,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-4,.5,0;-4,-.5,0;-4.5,0,0;1.25,.433,0;-1,-.5,0;-1,.5,0;-3,-.5,0;-3,.5,0;.433,-1.25,0;
Duplicates	ChEBI37552_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37552_t1.sdf