CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27593_t1 (7708)

Formula C₁₀H₈NO₅

MW 222.18

InChIKey GQYKUZAELDBQMC-CVVWCXOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.1082

PSA 120.85

MR 56.118

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.20973

PM7_Total_Energy_ev -3000.30066

PM7_Electronic_Energy_ev -16174.81679

PM7_Dipole_Debye 16.44364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.093

PM7_LUMO_Energy_ev 1.64

PM7_COSMO_Area_square_ang 231.05

PM7_COSMO_Volue_cubic_ang 238.35

PM7_Electron_Affinity_ev -1.64

PM7_Ionization_Energy_ev 5.093

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -1.7265

PM7_Electronigativity_ev 1.7265

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 0.44271532006534975

OPENEYE_Name (~{Z})-4-(2-amino-3-hydroxy-phenyl)-4-hydroxy-2-oxo-but-3-enoate

SMILES c1cc(c(c(c1)O)N)C(=CC(=O)C(=O)[O-])O

Canonical_SMILES OC(=O)C(=O)/C=C(/c1cccc(c1N)O)O

InChI 1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12-13H,11H2,(H,15,16)/p-1/fC10H8NO5/q-1

InChI_3D 1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12-13H,11H2,(H,15,16)/b7-4-

AuxInfo 1/1/N:1,2,3,10,4,6,7,8,5,9,11,15,12,13,14,16/E:(15,16)/F:m/E:m/rA:24nCCCCCCCCCCNOOOOO-HHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;w7s8;s5;s7;d8;d9;s6;s9;s1;s2;s3;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;3.4634,-1.0063,0;1.7284,-3.0038,0;0,3.0104,0;3.4605,-3.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.298,-1.2531,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;-.433,3.2604,0;

Duplicates ChEBI27593_t1;ChEBI157756_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.sdf

Formula	C₁₀H₈NO₅
MW	222.18
InChIKey	GQYKUZAELDBQMC-CVVWCXOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.1082
PSA	120.85
MR	56.118
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.20973
PM7_Total_Energy_ev	-3000.30066
PM7_Electronic_Energy_ev	-16174.81679
PM7_Dipole_Debye	16.44364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.093
PM7_LUMO_Energy_ev	1.64
PM7_COSMO_Area_square_ang	231.05
PM7_COSMO_Volue_cubic_ang	238.35
PM7_Electron_Affinity_ev	-1.64
PM7_Ionization_Energy_ev	5.093
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-1.7265
PM7_Electronigativity_ev	1.7265
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	0.44271532006534975
OPENEYE_Name	(~{Z})-4-(2-amino-3-hydroxy-phenyl)-4-hydroxy-2-oxo-but-3-enoate
SMILES	c1cc(c(c(c1)O)N)C(=CC(=O)C(=O)[O-])O
Canonical_SMILES	OC(=O)C(=O)/C=C(/c1cccc(c1N)O)O
InChI	1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12-13H,11H2,(H,15,16)/p-1/fC10H8NO5/q-1
InChI_3D	1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12-13H,11H2,(H,15,16)/b7-4-
AuxInfo	1/1/N:1,2,3,10,4,6,7,8,5,9,11,15,12,13,14,16/E:(15,16)/F:m/E:m/rA:24nCCCCCCCCCCNOOOOO-HHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;w7s8;s5;s7;d8;d9;s6;s9;s1;s2;s3;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;3.4634,-1.0063,0;1.7284,-3.0038,0;0,3.0104,0;3.4605,-3.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.298,-1.2531,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0322,.2444,0;-.433,3.2604,0;
Duplicates	ChEBI27593_t1;ChEBI157756_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t1.sdf