CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02420_p7 (2691)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey RKILOCCSAVHHJT-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.4754

PSA 94.04

MR 51.4576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.05672

PM7_Total_Energy_ev -2496.3298

PM7_Electronic_Energy_ev -13157.67661

PM7_Dipole_Debye 34.24786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.564

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 224.22

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 7.564

PM7_Energy_Gap_ev 5.839

PM7_Global_Hardness_ev 2.9195

PM7_Global_Softness_ev 0.34252440486384655

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.729875

PM7_Electrophilicity_ev 3.6943620911114916

OPENEYE_Name 2-[4-(azaniumylmethyl)anilino]-2-oxo-acetate

SMILES c1cc(ccc1C[NH3+])NC(=O)C(=O)[O-]

Canonical_SMILES [NH3+]Cc1ccc(cc1)NC(=O)C(=O)O

InChI 1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/f/h10-11H

InChI_3D 1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/p+1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:24nCCCCCCCCCN+NOOO-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7321,3.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;.433,3.2604,0;0,-2.5,0;

Duplicates DB02420_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	RKILOCCSAVHHJT-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.4754
PSA	94.04
MR	51.4576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.05672
PM7_Total_Energy_ev	-2496.3298
PM7_Electronic_Energy_ev	-13157.67661
PM7_Dipole_Debye	34.24786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.564
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	224.22
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	7.564
PM7_Energy_Gap_ev	5.839
PM7_Global_Hardness_ev	2.9195
PM7_Global_Softness_ev	0.34252440486384655
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.729875
PM7_Electrophilicity_ev	3.6943620911114916
OPENEYE_Name	2-[4-(azaniumylmethyl)anilino]-2-oxo-acetate
SMILES	c1cc(ccc1C[NH3+])NC(=O)C(=O)[O-]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)NC(=O)C(=O)O
InChI	1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/f/h10-11H
InChI_3D	1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/p+1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:24nCCCCCCCCCN+NOOO-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;s6s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.7321,3.0104,0;0,5.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;.433,3.2604,0;0,-2.5,0;
Duplicates	DB02420_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02420_p7.sdf