CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27600 (7713)

Formula C₈H₆O₅

MW 182.13

InChIKey MWRVRCAFWBBXTL-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.7886

PSA 94.83

MR 42.3836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.29334

PM7_Total_Energy_ev -2540.42595

PM7_Electronic_Energy_ev -12408.58456

PM7_Dipole_Debye 2.64021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 189.93

PM7_COSMO_Volue_cubic_ang 192.72

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 3.5457576845411714

OPENEYE_Name 4-hydroxyphthalic acid

SMILES c1cc(cc(c1C(=O)O)C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)C(=O)O)C(=O)O

InChI 1/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:2,1,3,6,4,5,7,8,11,12,9,13,10/rA:19nCCCCCCCCOOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;d8;s6;s7;s8;s1;s2;s3;s11;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.7313,-1.0038,0;0,3.0104,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.866,-2,0;3.0322,.2444,0;

Duplicates ChEBI27600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.sdf

Formula	C₈H₆O₅
MW	182.13
InChIKey	MWRVRCAFWBBXTL-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.7886
PSA	94.83
MR	42.3836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.29334
PM7_Total_Energy_ev	-2540.42595
PM7_Electronic_Energy_ev	-12408.58456
PM7_Dipole_Debye	2.64021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	189.93
PM7_COSMO_Volue_cubic_ang	192.72
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	3.5457576845411714
OPENEYE_Name	4-hydroxyphthalic acid
SMILES	c1cc(cc(c1C(=O)O)C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)C(=O)O)C(=O)O
InChI	1/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:2,1,3,6,4,5,7,8,11,12,9,13,10/rA:19nCCCCCCCCOOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;d8;s6;s7;s8;s1;s2;s3;s11;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.7313,-1.0038,0;0,3.0104,0;.866,-1.5,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.866,-2,0;3.0322,.2444,0;
Duplicates	ChEBI27600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27600.sdf