CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03867_p0_t0 (4161)

Formula C₉H₁₀N₂O₅

MW 226.19

InChIKey FBTSQILOGYXGMD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP 1.3697

PSA 133.21

MR 54.7657

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.6521

PM7_Total_Energy_ev -3086.46439

PM7_Electronic_Energy_ev -17474.95685

PM7_Dipole_Debye 5.62243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 234.14

PM7_COSMO_Volue_cubic_ang 254.37

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -5.572

PM7_Electronigativity_ev 5.572

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 3.4915861448493026

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)[N](=O)O)O)N

InChI 1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H11N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,5,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,8,3,4,9,5,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7s8;s9;s5;s11;d7;d11;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s15;s16;/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;0,-3,0;1.735,2.0001,0;1.7379,3.0001,0;1.5,-2.866,0;2.5995,1.4976,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;

Duplicates DB03867_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.sdf

Formula	C₉H₁₀N₂O₅
MW	226.19
InChIKey	FBTSQILOGYXGMD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	1.3697
PSA	133.21
MR	54.7657
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.6521
PM7_Total_Energy_ev	-3086.46439
PM7_Electronic_Energy_ev	-17474.95685
PM7_Dipole_Debye	5.62243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	234.14
PM7_COSMO_Volue_cubic_ang	254.37
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-5.572
PM7_Electronigativity_ev	5.572
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	3.4915861448493026
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)[N](=O)O)O)N
InChI	1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H11N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,5,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,8,3,4,9,5,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7s8;s9;s5;s11;d7;d11;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s15;s16;/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;0,-3,0;1.735,2.0001,0;1.7379,3.0001,0;1.5,-2.866,0;2.5995,1.4976,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	DB03867_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03867_p0_t0.sdf