CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16694_t0 (5820)

Formula C₇H₁₀O₄

MW 158.15

InChIKey JJEJEUFVVGEVHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP -0.6295

PSA 77.76

MR 37.2704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.49919

PM7_Total_Energy_ev -2175.6145

PM7_Electronic_Energy_ev -10685.01461

PM7_Dipole_Debye 2.7295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 177.31

PM7_COSMO_Volue_cubic_ang 180.86

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 3.134021514010411

OPENEYE_Name (5~{S},6~{S})-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one

SMILES C1=C(C(=O)C(C(C1)CO)O)O

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

InChI 1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2

InChI_3D 1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1

AuxInfo 1/0/N:4,1,7,6,2,5,3,11,9,10,8/rA:21cCCCCCCCOOOOHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s6;d3;s2;s5;s7;s1;s4;s4;s5;s6;s7;s7;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;0,-1,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;.433,-1.25,0;1.9652,3.2297,0;-2.264,4.0257,0;

Duplicates ChEBI16694_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	JJEJEUFVVGEVHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	-0.6295
PSA	77.76
MR	37.2704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.49919
PM7_Total_Energy_ev	-2175.6145
PM7_Electronic_Energy_ev	-10685.01461
PM7_Dipole_Debye	2.7295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	177.31
PM7_COSMO_Volue_cubic_ang	180.86
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	3.134021514010411
OPENEYE_Name	(5~{S},6~{S})-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
SMILES	C1=C(C(=O)C(C(C1)CO)O)O
Canonical_SMILES	OC[C@@H]1CC=C(C(=O)[C@H]1O)O
InChI	1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2
InChI_3D	1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1
AuxInfo	1/0/N:4,1,7,6,2,5,3,11,9,10,8/rA:21cCCCCCCCOOOOHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s6;d3;s2;s5;s7;s1;s4;s4;s5;s6;s7;s7;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;0,-1,0;1.4725,3.1448,0;-1.7718,4.1135,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;.433,-1.25,0;1.9652,3.2297,0;-2.264,4.0257,0;
Duplicates	ChEBI16694_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t0.sdf