CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04334_p0_t1 (4646)

Formula C₉H₈NO₅

MW 210.17

InChIKey YWRFBISQAMHSIX-VWKIXXLHNA-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 -217.24271

PM7_Total_Energy_ev -2877.78901

PM7_Electronic_Energy_ev -15244.38004

PM7_Dipole_Debye 3.7752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.864

PM7_LUMO_Energy_ev 1.709

PM7_COSMO_Area_square_ang 215.7

PM7_COSMO_Volue_cubic_ang 226.28

PM7_Electron_Affinity_ev -1.709

PM7_Ionization_Energy_ev 5.864

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -2.0775

PM7_Electronigativity_ev 2.0775

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 0.5699202759804569

OPENEYE_Name (2~{S})-2-azaniumyl-3-(6-oxido-3,4-dioxo-cyclohexa-1,5-dien-1-yl)propanoate

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

Canonical_SMILES OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1O)[NH3+]

InChI 1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/p-1/fC9H8NO5/h11h,10H/q-1

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

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,11,13,14,12,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+O-O-OOOHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s9;s4;s7;d5;d6;d7;s1;s2;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;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.7328,-.0038,0;1.5,-1.134,0;-1.735,2.0001,0;0,3.0104,0;1.5,-2.866,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB04334_p0_t1;DB04334_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.sdf

Formula	C₉H₈NO₅
MW	210.17
InChIKey	YWRFBISQAMHSIX-VWKIXXLHNA-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	-217.24271
PM7_Total_Energy_ev	-2877.78901
PM7_Electronic_Energy_ev	-15244.38004
PM7_Dipole_Debye	3.7752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.864
PM7_LUMO_Energy_ev	1.709
PM7_COSMO_Area_square_ang	215.7
PM7_COSMO_Volue_cubic_ang	226.28
PM7_Electron_Affinity_ev	-1.709
PM7_Ionization_Energy_ev	5.864
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-2.0775
PM7_Electronigativity_ev	2.0775
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	0.5699202759804569
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(6-oxido-3,4-dioxo-cyclohexa-1,5-dien-1-yl)propanoate
SMILES	C1=C(C(=CC(=O)C1=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1O)[NH3+]
InChI	1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/p-1/fC9H8NO5/h11h,10H/q-1
InChI_3D	1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/p+1/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,11,13,14,12,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+O-O-OOOHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s9;s4;s7;d5;d6;d7;s1;s2;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;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.7328,-.0038,0;1.5,-1.134,0;-1.735,2.0001,0;0,3.0104,0;1.5,-2.866,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB04334_p0_t1;DB04334_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t1.sdf