CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27765 (7808)

Formula C₆H₉O₄

MW 145.13

InChIKey YJVOWRAWFXRESP-UEMKZCMGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP -0.1989

PSA 74.6

MR 34.1276

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.54543

PM7_Total_Energy_ev -2041.87936

PM7_Electronic_Energy_ev -9541.85618

PM7_Dipole_Debye 7.98203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.856

PM7_LUMO_Energy_ev 4.073

PM7_COSMO_Area_square_ang 167.74

PM7_COSMO_Volue_cubic_ang 173.14

PM7_Electron_Affinity_ev -4.073

PM7_Ionization_Energy_ev 4.856

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -0.3915

PM7_Electronigativity_ev 0.3915

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 0.0171656680479337

OPENEYE_Name (3~{S})-3-hydroxy-3-methyl-2-oxo-pentanoate

SMILES C(=O)(C(=O)[O-])C(C)(CC)O

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

InChI 1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1

InChI_3D 1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:s1;;;s3;s1s4s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-1.5,1.7321,0;

Duplicates ChEBI27765;ChEBI49257;ChEBI53338_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.sdf

Formula	C₆H₉O₄
MW	145.13
InChIKey	YJVOWRAWFXRESP-UEMKZCMGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	-0.1989
PSA	74.6
MR	34.1276
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.54543
PM7_Total_Energy_ev	-2041.87936
PM7_Electronic_Energy_ev	-9541.85618
PM7_Dipole_Debye	7.98203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.856
PM7_LUMO_Energy_ev	4.073
PM7_COSMO_Area_square_ang	167.74
PM7_COSMO_Volue_cubic_ang	173.14
PM7_Electron_Affinity_ev	-4.073
PM7_Ionization_Energy_ev	4.856
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-0.3915
PM7_Electronigativity_ev	0.3915
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	0.0171656680479337
OPENEYE_Name	(3~{S})-3-hydroxy-3-methyl-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])C(C)(CC)O
Canonical_SMILES	C[C@@](C(=O)C(=O)O)(CC)O
InChI	1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1
InChI_3D	1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:s1;;;s3;s1s4s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-1.5,1.7321,0;
Duplicates	ChEBI27765;ChEBI49257;ChEBI53338_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27765.sdf