CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3586 (1391)

Formula C₇H₄O₆

MW 184.1

InChIKey PBAYDYUZOSNJGU-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP 0.0362

PSA 104.81

MR 38.8966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.06293

PM7_Total_Energy_ev -2684.4127

PM7_Electronic_Energy_ev -12399.15198

PM7_Dipole_Debye 3.99957

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 187.58

PM7_COSMO_Volue_cubic_ang 183.78

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -6.201

PM7_Electronigativity_ev 6.201

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 4.333153144016227

OPENEYE_Name 4-oxopyran-2,6-dicarboxylic acid

SMILES c1c(oc(cc1=O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1oc(cc(=O)c1)C(=O)O

InChI 1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,12,10,13,11/E:(1,2)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,2,5,3,4,6,7,8,12,9,13,10,11/E:(1,2)(4,5)(6,7)(9,11)(10,12)/rA:17nCCCCCCCOOOOOOHHHH/rB:;d1;d2;s1s2;s3;s4;d5;d6;d7;s3s4;s6;s7;s1;s2;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,1.7463,0;2.1717,3.2489,0;

Duplicates ChEBI3586

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.sdf

Formula	C₇H₄O₆
MW	184.1
InChIKey	PBAYDYUZOSNJGU-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	0.0362
PSA	104.81
MR	38.8966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.06293
PM7_Total_Energy_ev	-2684.4127
PM7_Electronic_Energy_ev	-12399.15198
PM7_Dipole_Debye	3.99957
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	187.58
PM7_COSMO_Volue_cubic_ang	183.78
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-6.201
PM7_Electronigativity_ev	6.201
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	4.333153144016227
OPENEYE_Name	4-oxopyran-2,6-dicarboxylic acid
SMILES	c1c(oc(cc1=O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1oc(cc(=O)c1)C(=O)O
InChI	1/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,12,10,13,11/E:(1,2)(4,5)(6,7)(9,10,11,12)/gE:(1,2)/F:1,2,5,3,4,6,7,8,12,9,13,10,11/E:(1,2)(4,5)(6,7)(9,11)(10,12)/rA:17nCCCCCCCOOOOOOHHHH/rB:;d1;d2;s1s2;s3;s4;d5;d6;d7;s3s4;s6;s7;s1;s2;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0333,1.7463,0;2.1717,3.2489,0;
Duplicates	ChEBI3586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3586.sdf