CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17872 (6690)

Formula C₇H₄O₆

MW 184.1

InChIKey VRMXCPVFSJVVCA-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 -1.6

logP 0.0362

PSA 104.81

MR 38.8966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.12437

PM7_Total_Energy_ev -2684.80804

PM7_Electronic_Energy_ev -12357.18758

PM7_Dipole_Debye 2.81657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.707

PM7_LUMO_Energy_ev -2.148

PM7_COSMO_Area_square_ang 186.67

PM7_COSMO_Volue_cubic_ang 183.69

PM7_Electron_Affinity_ev 2.148

PM7_Ionization_Energy_ev 10.707

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -6.4275

PM7_Electronigativity_ev 6.4275

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 4.8268204521556255

OPENEYE_Name 6-oxopyran-2,4-dicarboxylic acid

SMILES c1c(cc(oc1=O)C(=O)O)C(=O)O

Canonical_SMILES O=c1cc(cc(o1)C(=O)O)C(=O)O

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

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

AuxInfo 1/1/N:2,1,3,4,5,6,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:2,1,3,4,5,6,7,8,12,9,13,10,11/rA:17nCCCCCCCOOOOOOHHHH/rB:;d1s2;d2;s1;s3;s4;d5;d6;d7;s4s5;s6;s7;s1;s2;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.735,2.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.866,-2,0;2.1717,3.2489,0;

Duplicates ChEBI17872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.sdf

Formula	C₇H₄O₆
MW	184.1
InChIKey	VRMXCPVFSJVVCA-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	-1.6
logP	0.0362
PSA	104.81
MR	38.8966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.12437
PM7_Total_Energy_ev	-2684.80804
PM7_Electronic_Energy_ev	-12357.18758
PM7_Dipole_Debye	2.81657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.707
PM7_LUMO_Energy_ev	-2.148
PM7_COSMO_Area_square_ang	186.67
PM7_COSMO_Volue_cubic_ang	183.69
PM7_Electron_Affinity_ev	2.148
PM7_Ionization_Energy_ev	10.707
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-6.4275
PM7_Electronigativity_ev	6.4275
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	4.8268204521556255
OPENEYE_Name	6-oxopyran-2,4-dicarboxylic acid
SMILES	c1c(cc(oc1=O)C(=O)O)C(=O)O
Canonical_SMILES	O=c1cc(cc(o1)C(=O)O)C(=O)O
InChI	1/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:2,1,3,4,5,6,7,8,9,12,10,13,11/E:(9,10)(11,12)/F:2,1,3,4,5,6,7,8,12,9,13,10,11/rA:17nCCCCCCCOOOOOOHHHH/rB:;d1s2;d2;s1;s3;s4;d5;d6;d7;s4s5;s6;s7;s1;s2;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.735,2.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.866,-2,0;2.1717,3.2489,0;
Duplicates	ChEBI17872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17872.sdf