CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27637_s0 (7736)

Formula C₈H₈O₅

MW 184.15

InChIKey RGHMISIYKIHAJW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 0.2158

PSA 97.99

MR 43.1946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.55765

PM7_Total_Energy_ev -2566.99113

PM7_Electronic_Energy_ev -12762.13151

PM7_Dipole_Debye 2.88533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 196.95

PM7_COSMO_Volue_cubic_ang 201.31

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.5759905893864397

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

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

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

InChI 1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H

InChI_3D 1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,10,11,13,9,12/E:(12,13)/F:1,2,3,4,5,6,8,7,10,11,13,12,9/rA:21cCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s7;s8;s1;s2;s3;s8;s10;s11;s12;s13;/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;3.4648,-.0063,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8975,-.2569,0;2.7341,.8608,0;

Duplicates ChEBI27637_s0;ChEBI180951

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.sdf

Formula	C₈H₈O₅
MW	184.15
InChIKey	RGHMISIYKIHAJW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	0.2158
PSA	97.99
MR	43.1946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.55765
PM7_Total_Energy_ev	-2566.99113
PM7_Electronic_Energy_ev	-12762.13151
PM7_Dipole_Debye	2.88533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	196.95
PM7_COSMO_Volue_cubic_ang	201.31
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.5759905893864397
OPENEYE_Name	(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid
SMILES	c1cc(c(cc1C(C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H
InChI_3D	1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,10,11,13,9,12/E:(12,13)/F:1,2,3,4,5,6,8,7,10,11,13,12,9/rA:21cCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s6;s7;s8;s1;s2;s3;s8;s10;s11;s12;s13;/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;3.4648,-.0063,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8975,-.2569,0;2.7341,.8608,0;
Duplicates	ChEBI27637_s0;ChEBI180951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27637_s0.sdf