CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183480 (98293)

Formula C₁₀H₁₀O₅

MW 210.19

InChIKey JAHPPWGWEUVLMS-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

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 -0.52

logP 0.9275

PSA 94.83

MR 52.2273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.3529

PM7_Total_Energy_ev -2840.33439

PM7_Electronic_Energy_ev -15819.50618

PM7_Dipole_Debye 3.83024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 219.17

PM7_COSMO_Volue_cubic_ang 235.24

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 3.0251327816065983

OPENEYE_Name 2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid

SMILES c1c(c(c(cc1O)O)C(=O)C)CC(=O)O

Canonical_SMILES OC(=O)Cc1cc(O)cc(c1C(=O)C)O

InChI 1/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)

AuxInfo 1/1/N:9,1,10,2,7,4,5,6,8,3,11,13,14,12,15/E:(14,15)/F:9,1,10,2,7,4,5,6,8,3,11,13,14,15,12/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s7;s4s8;d7;d8;s5;s6;s8;s1;s2;s9;s9;s9;s10;s10;s13;s14;s15;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.5981,-.505,0;-2.3886,3.3732,0;-1.7328,-.0038,0;-3.2502,1.8707,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;.433,3.2604,0;-3.0293,-1.7556,0;

Duplicates ChEBI183480

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.sdf

Formula	C₁₀H₁₀O₅
MW	210.19
InChIKey	JAHPPWGWEUVLMS-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
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	-0.52
logP	0.9275
PSA	94.83
MR	52.2273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.3529
PM7_Total_Energy_ev	-2840.33439
PM7_Electronic_Energy_ev	-15819.50618
PM7_Dipole_Debye	3.83024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	219.17
PM7_COSMO_Volue_cubic_ang	235.24
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	3.0251327816065983
OPENEYE_Name	2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid
SMILES	c1c(c(c(cc1O)O)C(=O)C)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cc(O)cc(c1C(=O)C)O
InChI	1/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)
AuxInfo	1/1/N:9,1,10,2,7,4,5,6,8,3,11,13,14,12,15/E:(14,15)/F:9,1,10,2,7,4,5,6,8,3,11,13,14,15,12/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s7;s4s8;d7;d8;s5;s6;s8;s1;s2;s9;s9;s9;s10;s10;s13;s14;s15;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;-2.5981,-.505,0;-2.3886,3.3732,0;-1.7328,-.0038,0;-3.2502,1.8707,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;.433,3.2604,0;-3.0293,-1.7556,0;
Duplicates	ChEBI183480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183480.sdf