CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04334_p7_t0 (4647)

Formula C₉H₈NO₅

MW 210.17

InChIKey AGMJSPIGDFKRRO-AJPNCIMUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -1.4083

PSA 119.31

MR 50.0237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.67634

PM7_Total_Energy_ev -2877.59096

PM7_Electronic_Energy_ev -15255.4151

PM7_Dipole_Debye 3.97938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.584

PM7_LUMO_Energy_ev 1.703

PM7_COSMO_Area_square_ang 215.96

PM7_COSMO_Volue_cubic_ang 225.51

PM7_Electron_Affinity_ev -1.703

PM7_Ionization_Energy_ev 5.584

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -1.9405

PM7_Electronigativity_ev 1.9405

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 0.5167476670783587

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-oxido-3,6-dioxo-cyclohexa-1,4-dien-1-yl)propanoate

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

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

InChI 1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/p-1/fC9H8NO5/h13h,10H/q-1

InChI_3D 1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/p+1/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,6,5,4,7,10,12,11,14,13,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OOOO-O-HHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;s9;d5;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.1051,3.3651,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;-1.1051,3.368,0;1.7328,-.0038,0;-2.6076,4.2296,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;

Duplicates DB04334_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.sdf

Formula	C₉H₈NO₅
MW	210.17
InChIKey	AGMJSPIGDFKRRO-AJPNCIMUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-1.4083
PSA	119.31
MR	50.0237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.67634
PM7_Total_Energy_ev	-2877.59096
PM7_Electronic_Energy_ev	-15255.4151
PM7_Dipole_Debye	3.97938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.584
PM7_LUMO_Energy_ev	1.703
PM7_COSMO_Area_square_ang	215.96
PM7_COSMO_Volue_cubic_ang	225.51
PM7_Electron_Affinity_ev	-1.703
PM7_Ionization_Energy_ev	5.584
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-1.9405
PM7_Electronigativity_ev	1.9405
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	0.5167476670783587
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-oxido-3,6-dioxo-cyclohexa-1,4-dien-1-yl)propanoate
SMILES	C1=C(C(=O)C=C(C1=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=O)C(=CC1=O)O)[NH3+]
InChI	1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/p-1/fC9H8NO5/h13h,10H/q-1
InChI_3D	1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/p+1/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,6,5,4,7,10,12,11,14,13,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OOOO-O-HHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;s9;d5;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.1051,3.3651,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;-1.1051,3.368,0;1.7328,-.0038,0;-2.6076,4.2296,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;
Duplicates	DB04334_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p7_t0.sdf