CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191033_s0_t0 (104896)

Formula C₈H₁₂O₃

MW 156.18

InChIKey LFRFNLMDZHTVHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.0174

PSA 57.53

MR 40.5056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.95097

PM7_Total_Energy_ev -2030.25918

PM7_Electronic_Energy_ev -10359.71929

PM7_Dipole_Debye 2.73168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 193.23

PM7_COSMO_Volue_cubic_ang 194.76

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 9.609

PM7_Global_Hardness_ev 4.8045

PM7_Global_Softness_ev 0.2081382037673015

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.201125

PM7_Electrophilicity_ev 3.067901992923301

OPENEYE_Name (4~{S},5~{R})-4,5-dihydroxy-3-propyl-cyclopent-2-en-1-one

SMILES C1=C(C(C(C1=O)O)O)CCC

Canonical_SMILES CCCC1=CC(=O)[C@@H]([C@H]1O)O

InChI 1/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3

InChI_3D 1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3/t7-,8-/m0/s1

AuxInfo 1/0/N:6,8,7,1,2,3,4,5,9,10,11/rA:23cCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2;s6s7;d3;s4;s5;s1;s4;s5;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;2.762,-2.4291,0;1.5883,-.8097,0;2.1751,-1.6194,0;-1.2577,1.2606,0;2.1896,2.4666,0;-.17,2.2843,0;-.2944,-.4041,0;1.7695,.7478,0;.8349,1.9145,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.0554,-2.8339,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9128,0;2.58,-1.3259,0;2.6896,2.4661,0;-.6589,2.1793,0;

Duplicates ChEBI191033_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.sdf

Formula	C₈H₁₂O₃
MW	156.18
InChIKey	LFRFNLMDZHTVHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.0174
PSA	57.53
MR	40.5056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.95097
PM7_Total_Energy_ev	-2030.25918
PM7_Electronic_Energy_ev	-10359.71929
PM7_Dipole_Debye	2.73168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	193.23
PM7_COSMO_Volue_cubic_ang	194.76
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	9.609
PM7_Global_Hardness_ev	4.8045
PM7_Global_Softness_ev	0.2081382037673015
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.201125
PM7_Electrophilicity_ev	3.067901992923301
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxy-3-propyl-cyclopent-2-en-1-one
SMILES	C1=C(C(C(C1=O)O)O)CCC
Canonical_SMILES	CCCC1=CC(=O)[C@@H]([C@H]1O)O
InChI	1/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3
InChI_3D	1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3/t7-,8-/m0/s1
AuxInfo	1/0/N:6,8,7,1,2,3,4,5,9,10,11/rA:23cCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2;s6s7;d3;s4;s5;s1;s4;s5;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;2.762,-2.4291,0;1.5883,-.8097,0;2.1751,-1.6194,0;-1.2577,1.2606,0;2.1896,2.4666,0;-.17,2.2843,0;-.2944,-.4041,0;1.7695,.7478,0;.8349,1.9145,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.0554,-2.8339,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9128,0;2.58,-1.3259,0;2.6896,2.4661,0;-.6589,2.1793,0;
Duplicates	ChEBI191033_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t0.sdf