CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111716_s0_p0_t0 (12795)

Formula C₉H₁₀N₂O₅

MW 226.19

InChIKey XAFNUWVLFYOQSL-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 -4.71

logP 1.3697

PSA 133.21

MR 54.7657

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.49336

PM7_Total_Energy_ev -3086.66862

PM7_Electronic_Energy_ev -17539.27702

PM7_Dipole_Debye 6.05112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 233.23

PM7_COSMO_Volue_cubic_ang 252.09

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.7595

PM7_Electronigativity_ev 5.7595

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 3.7984472976067787

OPENEYE_Name (2~{S})-2-amino-3-(2-hydroxy-5-nitro-phenyl)propanoic acid

SMILES c1cc(c(cc1[N+](=O)[O-])CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(ccc1O)[N](=O)O)N

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

InChI_3D 1S/C9H11N2O5/c10-7(9(13)14)4-5-3-6(11(15)16)1-2-8(5)12/h1-3,7,12H,4,10H2,(H,13,14)(H,15,16)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,9,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,3,8,4,5,9,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;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;2.1051,3.3651,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;.866,-1.5,0;2.6076,4.2296,0;-.866,-1.5,0;0,3.0104,0;1.1051,3.368,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;-.433,3.2604,0;.8563,3.8018,0;

Duplicates CHEMBL111716_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.sdf

Formula	C₉H₁₀N₂O₅
MW	226.19
InChIKey	XAFNUWVLFYOQSL-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	-4.71
logP	1.3697
PSA	133.21
MR	54.7657
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.49336
PM7_Total_Energy_ev	-3086.66862
PM7_Electronic_Energy_ev	-17539.27702
PM7_Dipole_Debye	6.05112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	233.23
PM7_COSMO_Volue_cubic_ang	252.09
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.7595
PM7_Electronigativity_ev	5.7595
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	3.7984472976067787
OPENEYE_Name	(2~{S})-2-amino-3-(2-hydroxy-5-nitro-phenyl)propanoic acid
SMILES	c1cc(c(cc1[N+](=O)[O-])CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(ccc1O)[N](=O)O)N
InChI	1/C9H10N2O5/c10-7(9(13)14)4-5-3-6(11(15)16)1-2-8(5)12/h1-3,7,12H,4,10H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H11N2O5/c10-7(9(13)14)4-5-3-6(11(15)16)1-2-8(5)12/h1-3,7,12H,4,10H2,(H,13,14)(H,15,16)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,9,6,7,10,11,15,13,16,12,14/E:(13,14)(15,16)/F:1,2,3,8,4,5,9,6,7,10,11,15,16,13,12,14/E:(15,16)/CRV:11.5/rA:26cCCCCCCCCCNN+O-OOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;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;2.1051,3.3651,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;.866,-1.5,0;2.6076,4.2296,0;-.866,-1.5,0;0,3.0104,0;1.1051,3.368,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;-.433,3.2604,0;.8563,3.8018,0;
Duplicates	CHEMBL111716_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111716_s0_p0_t0.sdf