CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110357_s0_p0_t0 (11191)

Formula C₉H₁₀N₂O₅

MW 226.19

InChIKey UPBQQGNMWZONOO-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 -117.61531

PM7_Total_Energy_ev -3086.70659

PM7_Electronic_Energy_ev -17680.52572

PM7_Dipole_Debye 3.56516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev -1.628

PM7_COSMO_Area_square_ang 228.73

PM7_COSMO_Volue_cubic_ang 247.33

PM7_Electron_Affinity_ev 1.628

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.8215

PM7_Electronigativity_ev 5.8215

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 4.040760969357339

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

SMILES c1cc(c(c(c1)[N+](=O)[O-])O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1O)[N](=O)O)N

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

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

AuxInfo 1/1/N:1,2,3,8,4,9,5,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,3,8,4,9,5,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;s9;s5;s11;d7;d11;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-2.1051,3.3651,0;1.735,2.0001,0;1.7379,3.0001,0;-3.4729,3.995,0;2.5995,1.4976,0;0,3.0104,0;-4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3563,3.7974,0;-1.6051,3.3666,0;-.433,3.2604,0;-4.7683,2.7412,0;

Duplicates CHEMBL110357_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.sdf

Formula	C₉H₁₀N₂O₅
MW	226.19
InChIKey	UPBQQGNMWZONOO-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	-117.61531
PM7_Total_Energy_ev	-3086.70659
PM7_Electronic_Energy_ev	-17680.52572
PM7_Dipole_Debye	3.56516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	-1.628
PM7_COSMO_Area_square_ang	228.73
PM7_COSMO_Volue_cubic_ang	247.33
PM7_Electron_Affinity_ev	1.628
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.8215
PM7_Electronigativity_ev	5.8215
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	4.040760969357339
OPENEYE_Name	(2~{S})-2-amino-3-(2-hydroxy-3-nitro-phenyl)propanoic acid
SMILES	c1cc(c(c(c1)[N+](=O)[O-])O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1O)[N](=O)O)N
InChI	1/C9H10N2O5/c10-6(9(13)14)4-5-2-1-3-7(8(5)12)11(15)16/h1-3,6,12H,4,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H11N2O5/c10-6(9(13)14)4-5-2-1-3-7(8(5)12)11(15)16/h1-3,6,12H,4,10H2,(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,9,5,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,3,8,4,9,5,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;s9;s5;s11;d7;d11;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-2.1051,3.3651,0;1.735,2.0001,0;1.7379,3.0001,0;-3.4729,3.995,0;2.5995,1.4976,0;0,3.0104,0;-4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3563,3.7974,0;-1.6051,3.3666,0;-.433,3.2604,0;-4.7683,2.7412,0;
Duplicates	CHEMBL110357_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110357_s0_p0_t0.sdf