CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18558 (7046)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey BZGJCDWVAPDSDE-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.2225

PSA 100.62

MR 54.5462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.28232

PM7_Total_Energy_ev -2716.37309

PM7_Electronic_Energy_ev -14218.83522

PM7_Dipole_Debye 6.06729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 231.54

PM7_COSMO_Volue_cubic_ang 232.75

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 3.4442648299128478

OPENEYE_Name (~{E})-4-(5-amino-2-hydroxy-phenyl)-2-oxo-but-3-enoic acid

SMILES c1cc(c(cc1N)C=CC(=O)C(=O)O)O

Canonical_SMILES Nc1cc(/C=C/C(=O)C(=O)O)c(cc1)O

InChI 1/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+

AuxInfo 1/1/N:7,1,8,2,3,4,5,6,9,10,11,14,12,13,15/E:(14,15)/F:7,1,8,2,3,4,5,6,9,10,11,14,12,15,13/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;s9;s5;d9;d10;s6;s10;s1;s2;s3;s7;s8;s11;s11;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;0,-1,0;3.47,2.995,0;1.7438,5.0001,0;0,3.0104,0;3.4759,4.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;3.4774,5.495,0;

Duplicates ChEBI18558

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	BZGJCDWVAPDSDE-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.2225
PSA	100.62
MR	54.5462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.28232
PM7_Total_Energy_ev	-2716.37309
PM7_Electronic_Energy_ev	-14218.83522
PM7_Dipole_Debye	6.06729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	231.54
PM7_COSMO_Volue_cubic_ang	232.75
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	3.4442648299128478
OPENEYE_Name	(~{E})-4-(5-amino-2-hydroxy-phenyl)-2-oxo-but-3-enoic acid
SMILES	c1cc(c(cc1N)C=CC(=O)C(=O)O)O
Canonical_SMILES	Nc1cc(/C=C/C(=O)C(=O)O)c(cc1)O
InChI	1/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+
AuxInfo	1/1/N:7,1,8,2,3,4,5,6,9,10,11,14,12,13,15/E:(14,15)/F:7,1,8,2,3,4,5,6,9,10,11,14,12,15,13/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;s9;s5;d9;d10;s6;s10;s1;s2;s3;s7;s8;s11;s11;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;0,-1,0;3.47,2.995,0;1.7438,5.0001,0;0,3.0104,0;3.4759,4.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;3.4774,5.495,0;
Duplicates	ChEBI18558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18558.sdf