CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17442_t1 (6383)

Formula C₁₀H₈NO₄

MW 206.18

InChIKey AFBJVOCWLSMMMZ-NINSCGRWNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

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 1.05

logP 1.4026

PSA 100.62

MR 54.095

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.95623

PM7_Total_Energy_ev -2705.14217

PM7_Electronic_Energy_ev -14298.07408

PM7_Dipole_Debye 18.29129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.906

PM7_LUMO_Energy_ev 2.02

PM7_COSMO_Area_square_ang 223.47

PM7_COSMO_Volue_cubic_ang 229.35

PM7_Electron_Affinity_ev -2.02

PM7_Ionization_Energy_ev 4.906

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -1.443

PM7_Electronigativity_ev 1.443

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 0.3006423621137742

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

SMILES c1ccc(c(c1)C(=CC(=O)C(=O)[O-])O)N

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

InChI 1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/p-1/fC10H8NO4/q-1

InChI_3D 1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b8-5-

AuxInfo 1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCNOOOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;w7s8;s6;s7;d8;d9;s9;s1;s2;s3;s4;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.467,1.995,0;4.3316,1.4925,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;3.47,2.995,0;4.3286,.4925,0;5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5981,.9976,0;-.433,3.2604,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI17442_t1;ChEBI58147_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.sdf

Formula	C₁₀H₈NO₄
MW	206.18
InChIKey	AFBJVOCWLSMMMZ-NINSCGRWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
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	1.05
logP	1.4026
PSA	100.62
MR	54.095
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.95623
PM7_Total_Energy_ev	-2705.14217
PM7_Electronic_Energy_ev	-14298.07408
PM7_Dipole_Debye	18.29129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.906
PM7_LUMO_Energy_ev	2.02
PM7_COSMO_Area_square_ang	223.47
PM7_COSMO_Volue_cubic_ang	229.35
PM7_Electron_Affinity_ev	-2.02
PM7_Ionization_Energy_ev	4.906
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-1.443
PM7_Electronigativity_ev	1.443
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	0.3006423621137742
OPENEYE_Name	(~{Z})-4-(2-aminophenyl)-4-hydroxy-2-oxo-but-3-enoate
SMILES	c1ccc(c(c1)C(=CC(=O)C(=O)[O-])O)N
Canonical_SMILES	OC(=O)C(=O)/C=C(/c1ccccc1N)O
InChI	1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/p-1/fC10H8NO4/q-1
InChI_3D	1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b8-5-
AuxInfo	1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCNOOOO-HHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;w7s8;s6;s7;d8;d9;s9;s1;s2;s3;s4;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.467,1.995,0;4.3316,1.4925,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;3.47,2.995,0;4.3286,.4925,0;5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5981,.9976,0;-.433,3.2604,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI17442_t1;ChEBI58147_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17442_t1.sdf