CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34288 (10832)

Formula C₆H₁₀O₃

MW 130.14

InChIKey WOBHKFSMXKNTIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.098

PSA 46.53

MR 32.9288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.21629

PM7_Total_Energy_ev -1757.52947

PM7_Electronic_Energy_ev -7835.17479

PM7_Dipole_Debye 3.06401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 173.53

PM7_COSMO_Volue_cubic_ang 166.1

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 10.429

PM7_Global_Hardness_ev 5.2145

PM7_Global_Softness_ev 0.19177294083804775

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.303625

PM7_Electrophilicity_ev 2.668606793556429

OPENEYE_Name 2-hydroxyethyl 2-methylprop-2-enoate

SMILES C=C(C(=O)OCCO)C

Canonical_SMILES CC(=C)C(=O)OCCO

InChI 1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

InChI_3D 1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3

AuxInfo 1/0/N:1,4,5,6,2,3,8,7,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:d1;s2;s2;;s5;d3;s5;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2,3.4641,0;1.5,2.5981,0;2.5,.866,0;2.5,4.3301,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.567,3.7141,0;2.433,3.2141,0;1.933,2.3481,0;1.067,2.8481,0;2.25,4.7631,0;

Duplicates ChEBI34288;ChEBI53709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	WOBHKFSMXKNTIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.098
PSA	46.53
MR	32.9288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.21629
PM7_Total_Energy_ev	-1757.52947
PM7_Electronic_Energy_ev	-7835.17479
PM7_Dipole_Debye	3.06401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	173.53
PM7_COSMO_Volue_cubic_ang	166.1
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	10.429
PM7_Global_Hardness_ev	5.2145
PM7_Global_Softness_ev	0.19177294083804775
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.303625
PM7_Electrophilicity_ev	2.668606793556429
OPENEYE_Name	2-hydroxyethyl 2-methylprop-2-enoate
SMILES	C=C(C(=O)OCCO)C
Canonical_SMILES	CC(=C)C(=O)OCCO
InChI	1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3
InChI_3D	1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3
AuxInfo	1/0/N:1,4,5,6,2,3,8,7,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:d1;s2;s2;;s5;d3;s5;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2,3.4641,0;1.5,2.5981,0;2.5,.866,0;2.5,4.3301,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.567,3.7141,0;2.433,3.2141,0;1.933,2.3481,0;1.067,2.8481,0;2.25,4.7631,0;
Duplicates	ChEBI34288;ChEBI53709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34288.sdf