CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17807_s0 (6645)

Formula C₉H₁₀O₅

MW 198.18

InChIKey PAFLSMZLRSPALU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

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 -1.13

logP 0.0858

PSA 97.99

MR 48.0016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.93007

PM7_Total_Energy_ev -2717.05695

PM7_Electronic_Energy_ev -14113.07182

PM7_Dipole_Debye 1.63046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 215.77

PM7_COSMO_Volue_cubic_ang 223.82

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.4295041324702344

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

SMILES c1cc(c(cc1CC(C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccc(c(c1)O)O)O

InChI 1/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,9,7,11,12,14,10,13/E:(13,14)/F:1,2,3,8,4,5,6,9,7,11,12,14,13,10/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;d7;s5;s6;s7;s9;s1;s2;s3;s8;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7628,-.7582,0;2.3462,-1.8037,0;

Duplicates ChEBI17807_s0;ChEBI71572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.sdf

Formula	C₉H₁₀O₅
MW	198.18
InChIKey	PAFLSMZLRSPALU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
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	-1.13
logP	0.0858
PSA	97.99
MR	48.0016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.93007
PM7_Total_Energy_ev	-2717.05695
PM7_Electronic_Energy_ev	-14113.07182
PM7_Dipole_Debye	1.63046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	215.77
PM7_COSMO_Volue_cubic_ang	223.82
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.4295041324702344
OPENEYE_Name	(2~{R})-3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccc(c(c1)O)O)O
InChI	1/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,9,7,11,12,14,10,13/E:(13,14)/F:1,2,3,8,4,5,6,9,7,11,12,14,13,10/rA:24cCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;d7;s5;s6;s7;s9;s1;s2;s3;s8;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7628,-.7582,0;2.3462,-1.8037,0;
Duplicates	ChEBI17807_s0;ChEBI71572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17807_s0.sdf