CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27593_t0 (7707)

Formula C₁₀H₉NO₅

MW 223.18

InChIKey YCJNYHCCOXVYAF-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

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 -1.14

logP 0.7821

PSA 117.69

MR 54.6497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.58784

PM7_Total_Energy_ev -3012.26071

PM7_Electronic_Energy_ev -16619.62103

PM7_Dipole_Debye 3.89684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 232.76

PM7_COSMO_Volue_cubic_ang 243.14

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.96806834625323

OPENEYE_Name 4-(2-amino-3-hydroxy-phenyl)-2,4-dioxo-butanoic acid

SMILES c1cc(c(c(c1)O)N)C(=O)CC(=O)C(=O)O

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

InChI 1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/f/h15H

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

AuxInfo 1/1/N:1,2,3,10,4,6,7,8,5,9,11,15,12,13,14,16/E:(15,16)/F:1,2,3,10,4,6,7,8,5,9,11,15,12,13,16,14/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;s7s8;s5;d7;d8;d9;s6;s9;s1;s2;s3;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7299,-2.0038,0;2.5952,-2.505,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;.8631,-2.5025,0;3.4619,-2.0063,0;0,3.0104,0;2.5937,-3.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0264,-3.7556,0;

Duplicates ChEBI27593_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.sdf

Formula	C₁₀H₉NO₅
MW	223.18
InChIKey	YCJNYHCCOXVYAF-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
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	-1.14
logP	0.7821
PSA	117.69
MR	54.6497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.58784
PM7_Total_Energy_ev	-3012.26071
PM7_Electronic_Energy_ev	-16619.62103
PM7_Dipole_Debye	3.89684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	232.76
PM7_COSMO_Volue_cubic_ang	243.14
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.96806834625323
OPENEYE_Name	4-(2-amino-3-hydroxy-phenyl)-2,4-dioxo-butanoic acid
SMILES	c1cc(c(c(c1)O)N)C(=O)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)CC(=O)c1cccc(c1N)O
InChI	1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,10,4,6,7,8,5,9,11,15,12,13,14,16/E:(15,16)/F:1,2,3,10,4,6,7,8,5,9,11,15,12,13,16,14/rA:25nCCCCCCCCCCNOOOOOHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;s7s8;s5;d7;d8;d9;s6;s9;s1;s2;s3;s10;s10;s11;s11;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7299,-2.0038,0;2.5952,-2.505,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;.8631,-2.5025,0;3.4619,-2.0063,0;0,3.0104,0;2.5937,-3.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0264,-3.7556,0;
Duplicates	ChEBI27593_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27593_t0.sdf