CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16694_t1 (5821)

Formula C₇H₉O₄

MW 157.15

InChIKey WJZXMUJNTJJLJU-RGPOSDGFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.2854

PSA 77.76

MR 37.6804

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.04081

PM7_Total_Energy_ev -2164.05338

PM7_Electronic_Energy_ev -10407.91826

PM7_Dipole_Debye 9.26917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.37

PM7_LUMO_Energy_ev 4.811

PM7_COSMO_Area_square_ang 176.11

PM7_COSMO_Volue_cubic_ang 177.68

PM7_Electron_Affinity_ev -4.811

PM7_Ionization_Energy_ev 3.37

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev 0.7205

PM7_Electronigativity_ev -0.7205

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 0.06345437599315487

OPENEYE_Name (4~{S})-2-hydroxy-4-(hydroxymethyl)-3-oxo-cyclohexen-1-olate

SMILES C1C(=C(C(=O)C(C1)CO)O)[O-]

Canonical_SMILES OC[C@@H]1CCC(=C(C1=O)O)O

InChI 1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4,8-9,11H,1-3H2/p-1/fC7H9O4/h9h/q-1

InChI_3D 1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4,8-9,11H,1-3H2/t4-/m0/s1

AuxInfo 1/1/N:4,1,7,6,2,5,3,11,9,10,8/F:m/rA:20cCCCCCCCOO-OOHHHHHHHHH/rB:s1;d2;s1;s3;s4s5;s6;s3;s2;d5;s7;s1;s1;s4;s4;s6;s7;s7;s8;s11;/rC:0,1.0052,0;;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4578,.6979,0;.8675,-1.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;4.4423,.5223,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9079,1.4744,0;3.5456,1.1902,0;3.37,.2057,0;1.3005,-1.7475,0;4.7644,.9047,0;

Duplicates ChEBI16694_t1;ChEBI57864_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.sdf

Formula	C₇H₉O₄
MW	157.15
InChIKey	WJZXMUJNTJJLJU-RGPOSDGFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.2854
PSA	77.76
MR	37.6804
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.04081
PM7_Total_Energy_ev	-2164.05338
PM7_Electronic_Energy_ev	-10407.91826
PM7_Dipole_Debye	9.26917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.37
PM7_LUMO_Energy_ev	4.811
PM7_COSMO_Area_square_ang	176.11
PM7_COSMO_Volue_cubic_ang	177.68
PM7_Electron_Affinity_ev	-4.811
PM7_Ionization_Energy_ev	3.37
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	0.7205
PM7_Electronigativity_ev	-0.7205
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	0.06345437599315487
OPENEYE_Name	(4~{S})-2-hydroxy-4-(hydroxymethyl)-3-oxo-cyclohexen-1-olate
SMILES	C1C(=C(C(=O)C(C1)CO)O)[O-]
Canonical_SMILES	OC[C@@H]1CCC(=C(C1=O)O)O
InChI	1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4,8-9,11H,1-3H2/p-1/fC7H9O4/h9h/q-1
InChI_3D	1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4,8-9,11H,1-3H2/t4-/m0/s1
AuxInfo	1/1/N:4,1,7,6,2,5,3,11,9,10,8/F:m/rA:20cCCCCCCCOO-OOHHHHHHHHH/rB:s1;d2;s1;s3;s4s5;s6;s3;s2;d5;s7;s1;s1;s4;s4;s6;s7;s7;s8;s11;/rC:0,1.0052,0;;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4578,.6979,0;.8675,-1.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;4.4423,.5223,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9079,1.4744,0;3.5456,1.1902,0;3.37,.2057,0;1.3005,-1.7475,0;4.7644,.9047,0;
Duplicates	ChEBI16694_t1;ChEBI57864_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16694_t1.sdf