CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16852_p0 (5951)

Formula C₉H₉NO₄

MW 195.17

InChIKey AHMIDUVKSGCHAU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP 0.1231

PSA 97.46

MR 47.1942

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.58711

PM7_Total_Energy_ev -2593.30319

PM7_Electronic_Energy_ev -13669.60792

PM7_Dipole_Debye 4.31756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -2.001

PM7_COSMO_Area_square_ang 211.15

PM7_COSMO_Volue_cubic_ang 225.13

PM7_Electron_Affinity_ev 2.001

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -6.0225

PM7_Electronigativity_ev 6.0225

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 4.509574319283849

OPENEYE_Name (2~{S})-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

SMILES C1=CC(=O)C(=O)C=C1CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)N

InChI 1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:1,2,8,3,4,9,5,6,7,10,11,12,14,13/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;s4;s7s8;s9;d5;d6;d7;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;1.0968,-1.3689,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.345,-2.6697,0;

Duplicates ChEBI16852_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	AHMIDUVKSGCHAU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	0.1231
PSA	97.46
MR	47.1942
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.58711
PM7_Total_Energy_ev	-2593.30319
PM7_Electronic_Energy_ev	-13669.60792
PM7_Dipole_Debye	4.31756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-2.001
PM7_COSMO_Area_square_ang	211.15
PM7_COSMO_Volue_cubic_ang	225.13
PM7_Electron_Affinity_ev	2.001
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-6.0225
PM7_Electronigativity_ev	6.0225
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	4.509574319283849
OPENEYE_Name	(2~{S})-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILES	C1=CC(=O)C(=O)C=C1CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)N
InChI	1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:1,2,8,3,4,9,5,6,7,10,11,12,14,13/rA:23cCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;s4;s7s8;s9;d5;d6;d7;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;1.0968,-1.3689,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.345,-2.6697,0;
Duplicates	ChEBI16852_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p0.sdf