CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27852_s0 (7874)

Formula C₈H₈O₄

MW 168.15

InChIKey YUGMCLJIWGEKCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 0.3301

PSA 77.76

MR 41.6228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.25519

PM7_Total_Energy_ev -2271.0072

PM7_Electronic_Energy_ev -10949.3988

PM7_Dipole_Debye 3.21794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 188.55

PM7_COSMO_Volue_cubic_ang 190.36

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.6239163024726855

OPENEYE_Name (2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-acetaldehyde

SMILES c1cc(c(cc1C(C=O)O)O)O

Canonical_SMILES O=C[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H

InChI_3D 1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10,11,12/rA:20cCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s8;s1;s2;s3;s7;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates ChEBI27852_s0;ChEBI180943

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	YUGMCLJIWGEKCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	0.3301
PSA	77.76
MR	41.6228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.25519
PM7_Total_Energy_ev	-2271.0072
PM7_Electronic_Energy_ev	-10949.3988
PM7_Dipole_Debye	3.21794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	188.55
PM7_COSMO_Volue_cubic_ang	190.36
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.6239163024726855
OPENEYE_Name	(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-acetaldehyde
SMILES	c1cc(c(cc1C(C=O)O)O)O
Canonical_SMILES	O=C[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H
InChI_3D	1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10,11,12/rA:20cCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s8;s1;s2;s3;s7;s8;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	ChEBI27852_s0;ChEBI180943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27852_s0.sdf