CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03631_p0_t1 (3912)

Formula C₉H₉N₂O₄

MW 209.18

InChIKey HSCIFWNGOBZBGU-PDYKFXFJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.08

logP -0.8579

PSA 126.09

MR 53.4144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.34924

PM7_Total_Energy_ev -2781.98896

PM7_Electronic_Energy_ev -15146.16131

PM7_Dipole_Debye 4.17198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.853

PM7_LUMO_Energy_ev 1.839

PM7_COSMO_Area_square_ang 219.01

PM7_COSMO_Volue_cubic_ang 230.52

PM7_Electron_Affinity_ev -1.839

PM7_Ionization_Energy_ev 5.853

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -2.007

PM7_Electronigativity_ev 2.007

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 0.5236673166926678

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

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

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

InChI 1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,12H,2,11H2,(H,14,15)/p-1/fC9H9N2O4/h12h,11H/q-1

InChI_3D 1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,12H,2,11H2,(H,14,15)/p+1/b10-5-/t6-/m0/s1

AuxInfo 1/1/N:1,8,2,3,5,9,4,6,7,10,11,12,14,13,15/E:(14,15)/F:m/E:m/rA:24cCCCCCCCCCNN+O-O-OOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;w5;s9;s4;s7;d6;d7;s1;s2;s8;s8;s9;s10;s11;s11;s11;/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;-1.735,2.0001,0;-1,-2,0;1.7328,-.0038,0;1.5,-1.134,0;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;-2.1673,1.7489,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB03631_p0_t1;DB03631_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.sdf

Formula	C₉H₉N₂O₄
MW	209.18
InChIKey	HSCIFWNGOBZBGU-PDYKFXFJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.08
logP	-0.8579
PSA	126.09
MR	53.4144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.34924
PM7_Total_Energy_ev	-2781.98896
PM7_Electronic_Energy_ev	-15146.16131
PM7_Dipole_Debye	4.17198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.853
PM7_LUMO_Energy_ev	1.839
PM7_COSMO_Area_square_ang	219.01
PM7_COSMO_Volue_cubic_ang	230.52
PM7_Electron_Affinity_ev	-1.839
PM7_Ionization_Energy_ev	5.853
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-2.007
PM7_Electronigativity_ev	2.007
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	0.5236673166926678
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-imino-6-oxido-4-oxo-cyclohexa-1,5-dien-1-yl)propanoate
SMILES	C1=C(C(=CC(=O)C1=N)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=N)C(=O)C=C1O)[NH3+]
InChI	1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,12H,2,11H2,(H,14,15)/p-1/fC9H9N2O4/h12h,11H/q-1
InChI_3D	1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,12H,2,11H2,(H,14,15)/p+1/b10-5-/t6-/m0/s1
AuxInfo	1/1/N:1,8,2,3,5,9,4,6,7,10,11,12,14,13,15/E:(14,15)/F:m/E:m/rA:24cCCCCCCCCCNN+O-O-OOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;w5;s9;s4;s7;d6;d7;s1;s2;s8;s8;s9;s10;s11;s11;s11;/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;-1.735,2.0001,0;-1,-2,0;1.7328,-.0038,0;1.5,-1.134,0;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;-2.1673,1.7489,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB03631_p0_t1;DB03631_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t1.sdf