CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16852_p7 (5952)

Formula C₉H₉NO₄

MW 195.17

InChIKey AHMIDUVKSGCHAU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP -1.294

PSA 99.08

MR 48.4519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.31683

PM7_Total_Energy_ev -2592.088

PM7_Electronic_Energy_ev -13585.10905

PM7_Dipole_Debye 13.97871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 212.44

PM7_COSMO_Volue_cubic_ang 221.33

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.817

PM7_Electronigativity_ev 5.817

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 4.332585019206146

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate

SMILES C1=CC(=O)C(=O)C=C1CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)[NH3+]

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/h10H

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)/p+1/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:m/E:m/rA:23cCCCCCCCCCN+OOOO-HHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;s4;s7s8;s9;d5;d6;d7;s7;s1;s2;s3;s8;s8;s9;s10;s10;s10;/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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;

Duplicates ChEBI16852_p7;ChEBI57924

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	AHMIDUVKSGCHAU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	-1.294
PSA	99.08
MR	48.4519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.31683
PM7_Total_Energy_ev	-2592.088
PM7_Electronic_Energy_ev	-13585.10905
PM7_Dipole_Debye	13.97871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	212.44
PM7_COSMO_Volue_cubic_ang	221.33
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.817
PM7_Electronigativity_ev	5.817
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	4.332585019206146
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate
SMILES	C1=CC(=O)C(=O)C=C1CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:23cCCCCCCCCCN+OOOO-HHHHHHHHH/rB:d1;;s1d3;s2;s3s5;;s4;s7s8;s9;d5;d6;d7;s7;s1;s2;s3;s8;s8;s9;s10;s10;s10;/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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;
Duplicates	ChEBI16852_p7;ChEBI57924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16852_p7.sdf