CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17442_t0 (6382)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey CAOVWYZQMPNAFJ-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 1.0765

PSA 97.46

MR 52.6267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.77595

PM7_Total_Energy_ev -2716.98726

PM7_Electronic_Energy_ev -14766.71467

PM7_Dipole_Debye 3.11599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 224.35

PM7_COSMO_Volue_cubic_ang 231.72

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.9116809003334567

OPENEYE_Name 4-(2-aminophenyl)-2,4-dioxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N

Canonical_SMILES OC(=O)C(=O)CC(=O)c1ccccc1N

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

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

AuxInfo 1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15/E:(14,15)/F:1,2,3,4,10,5,6,7,8,9,11,12,13,15,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s8;s6;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4641,.995,0;4.3316,1.4925,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;3.4611,-.005,0;4.3345,2.4925,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;-.433,3.2604,0;.433,3.2604,0;5.6299,1.2386,0;

Duplicates ChEBI17442_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	CAOVWYZQMPNAFJ-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	1.0765
PSA	97.46
MR	52.6267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.77595
PM7_Total_Energy_ev	-2716.98726
PM7_Electronic_Energy_ev	-14766.71467
PM7_Dipole_Debye	3.11599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	224.35
PM7_COSMO_Volue_cubic_ang	231.72
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.9116809003334567
OPENEYE_Name	4-(2-aminophenyl)-2,4-dioxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N
Canonical_SMILES	OC(=O)C(=O)CC(=O)c1ccccc1N
InChI	1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15/E:(14,15)/F:1,2,3,4,10,5,6,7,8,9,11,12,13,15,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s8;s6;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4641,.995,0;4.3316,1.4925,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;3.4611,-.005,0;4.3345,2.4925,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;-.433,3.2604,0;.433,3.2604,0;5.6299,1.2386,0;
Duplicates	ChEBI17442_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t0.sdf