CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187182_s0 (101624)

Formula C₇H₁₀O₃

MW 142.15

InChIKey VKDGCPFTXXDWQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.5286

PSA 43.37

MR 34.874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.2498

PM7_Total_Energy_ev -1881.01057

PM7_Electronic_Energy_ev -9309.54218

PM7_Dipole_Debye 2.83202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev 0.27

PM7_COSMO_Area_square_ang 166.16

PM7_COSMO_Volue_cubic_ang 171.96

PM7_Electron_Affinity_ev -0.27

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 10.727

PM7_Global_Hardness_ev 5.3635

PM7_Global_Softness_ev 0.1864454181038501

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.340875

PM7_Electrophilicity_ev 2.4185459354898855

OPENEYE_Name (3~{R})-3-acetyl-3-methyl-tetrahydrofuran-2-one

SMILES C1(=O)C(CCO1)(C(=O)C)C

Canonical_SMILES CC(=O)[C@@]1(C)CCOC1=O

InChI 1/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3

InChI_3D 1S/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:6,7,3,4,2,1,5,9,8,10/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s5;d1;d2;s1s4;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;.0931,-2.1481,0;-1.98,-.2062,0;-2.2592,1.2604,0;-1.6296,-2.3277,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;.2969,-1.6915,0;-.1107,-2.6047,0;.5497,-2.3519,0;-2.0831,.2831,0;-1.8769,-.6955,0;-2.4693,-.3093,0;

Duplicates ChEBI187182_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.sdf

Formula	C₇H₁₀O₃
MW	142.15
InChIKey	VKDGCPFTXXDWQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.5286
PSA	43.37
MR	34.874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.2498
PM7_Total_Energy_ev	-1881.01057
PM7_Electronic_Energy_ev	-9309.54218
PM7_Dipole_Debye	2.83202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	0.27
PM7_COSMO_Area_square_ang	166.16
PM7_COSMO_Volue_cubic_ang	171.96
PM7_Electron_Affinity_ev	-0.27
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	10.727
PM7_Global_Hardness_ev	5.3635
PM7_Global_Softness_ev	0.1864454181038501
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.340875
PM7_Electrophilicity_ev	2.4185459354898855
OPENEYE_Name	(3~{R})-3-acetyl-3-methyl-tetrahydrofuran-2-one
SMILES	C1(=O)C(CCO1)(C(=O)C)C
Canonical_SMILES	CC(=O)[C@@]1(C)CCOC1=O
InChI	1/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3
InChI_3D	1S/C7H10O3/c1-5(8)7(2)3-4-10-6(7)9/h3-4H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:6,7,3,4,2,1,5,9,8,10/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s5;d1;d2;s1s4;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;.0931,-2.1481,0;-1.98,-.2062,0;-2.2592,1.2604,0;-1.6296,-2.3277,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;.2969,-1.6915,0;-.1107,-2.6047,0;.5497,-2.3519,0;-2.0831,.2831,0;-1.8769,-.6955,0;-2.4693,-.3093,0;
Duplicates	ChEBI187182_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187182_s0.sdf