CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37551_t1 (12110)

Formula C₄H₈O₃

MW 104.11

InChIKey OHLOPQAAMJVRMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

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 -0.96

logP -0.8074

PSA 46.53

MR 23.7888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.38302

PM7_Total_Energy_ev -1484.48208

PM7_Electronic_Energy_ev -5720.91762

PM7_Dipole_Debye 3.05978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 141.54

PM7_COSMO_Volue_cubic_ang 128.85

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 2.4604628148644765

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

SMILES C(C=O)(COC)O

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

InChI 1/C4H8O3/c1-7-3-4(6)2-5/h2,4,6H,3H2,1H3

InChI_3D 1S/C4H8O3/c1-7-3-4(6)2-5/h2,4,6H,3H2,1H3/t4-/m1/s1

AuxInfo 1/0/N:2,3,4,1,6,5,7/rA:15cCCCCOOOHHHHHHHH/rB:;s1;s1;s1;d3;s2s4;s1;s2;s2;s2;s3;s4;s4;s5;/rC:;-3,0,0;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-3,-.5,0;-3,.5,0;-3.5,0,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;

Duplicates ChEBI37551_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	OHLOPQAAMJVRMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
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	-0.96
logP	-0.8074
PSA	46.53
MR	23.7888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.38302
PM7_Total_Energy_ev	-1484.48208
PM7_Electronic_Energy_ev	-5720.91762
PM7_Dipole_Debye	3.05978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	141.54
PM7_COSMO_Volue_cubic_ang	128.85
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	2.4604628148644765
OPENEYE_Name	(2~{S})-2-hydroxy-3-methoxy-propanal
SMILES	C(C=O)(COC)O
Canonical_SMILES	COC[C@@H](C=O)O
InChI	1/C4H8O3/c1-7-3-4(6)2-5/h2,4,6H,3H2,1H3
InChI_3D	1S/C4H8O3/c1-7-3-4(6)2-5/h2,4,6H,3H2,1H3/t4-/m1/s1
AuxInfo	1/0/N:2,3,4,1,6,5,7/rA:15cCCCCOOOHHHHHHHH/rB:;s1;s1;s1;d3;s2s4;s1;s2;s2;s2;s3;s4;s4;s5;/rC:;-3,0,0;1,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-3,-.5,0;-3,.5,0;-3.5,0,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;
Duplicates	ChEBI37551_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t1.sdf