CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49075_s0_t1 (14170)

Formula C₆H₆O₅

MW 158.11

InChIKey UXMXTHYVJJMCNI-XSVJUZDENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.3777

PSA 94.83

MR 35.5974

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.57941

PM7_Total_Energy_ev -2296.0073

PM7_Electronic_Energy_ev -9866.84936

PM7_Dipole_Debye 6.67854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.783

PM7_LUMO_Energy_ev 7.585

PM7_COSMO_Area_square_ang 177.86

PM7_COSMO_Volue_cubic_ang 174.76

PM7_Electron_Affinity_ev -7.585

PM7_Ionization_Energy_ev 1.783

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev 2.901

PM7_Electronigativity_ev -2.901

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 0.8983562126387703

OPENEYE_Name (2~{Z})-2-(hydroxymethylene)pentanedioate

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

Canonical_SMILES O/C=C(C(=O)O)/CCC(=O)O

InChI 1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2

InChI_3D 1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/b4-3-

AuxInfo 1/1/N:5,4,1,6,2,3,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:17nCCCCCCOOOO-O-HHHHHH/rB:;;s2;s4;w1s3s5;s1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s7;/rC:;-3.5,-.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;-4,0,0;-.5,-2.5981,0;-4,-1.7321,0;1,-1.7321,0;.5,0,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-1.5,-1.366,0;-.25,1.299,0;

Duplicates ChEBI49075_s0_t1;ChEBI58776_s0_t1;ChEBI194245_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	UXMXTHYVJJMCNI-XSVJUZDENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.3777
PSA	94.83
MR	35.5974
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.57941
PM7_Total_Energy_ev	-2296.0073
PM7_Electronic_Energy_ev	-9866.84936
PM7_Dipole_Debye	6.67854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.783
PM7_LUMO_Energy_ev	7.585
PM7_COSMO_Area_square_ang	177.86
PM7_COSMO_Volue_cubic_ang	174.76
PM7_Electron_Affinity_ev	-7.585
PM7_Ionization_Energy_ev	1.783
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	2.901
PM7_Electronigativity_ev	-2.901
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	0.8983562126387703
OPENEYE_Name	(2~{Z})-2-(hydroxymethylene)pentanedioate
SMILES	C(=C(C(=O)[O-])CCC(=O)[O-])O
Canonical_SMILES	O/C=C(C(=O)O)/CCC(=O)O
InChI	1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2
InChI_3D	1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)/b4-3-
AuxInfo	1/1/N:5,4,1,6,2,3,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:17nCCCCCCOOOO-O-HHHHHH/rB:;;s2;s4;w1s3s5;s1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s7;/rC:;-3.5,-.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;-4,0,0;-.5,-2.5981,0;-4,-1.7321,0;1,-1.7321,0;.5,0,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-1.5,-1.366,0;-.25,1.299,0;
Duplicates	ChEBI49075_s0_t1;ChEBI58776_s0_t1;ChEBI194245_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t1.sdf