CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180561_t0 (96372)

Formula C₁₀H₁₁N₃O₆

MW 269.21

InChIKey RXDDNUKGTCKLDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 2.3786

PSA 137.65

MR 65.9367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.10392

PM7_Total_Energy_ev -3701.25788

PM7_Electronic_Energy_ev -22582.51005

PM7_Dipole_Debye 8.46201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 273.64

PM7_COSMO_Volue_cubic_ang 291.77

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.721

PM7_Electronigativity_ev 5.721

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 4.010027076696888

OPENEYE_Name methyl (2~{S})-2-(2,4-dinitroanilino)propanoate

SMILES c1cc(cc(c1NC(C(=O)OC)C)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES COC(=O)[C@@H](Nc1ccc(cc1[N](=O)O)[N](=O)O)C

InChI 1/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3

InChI_3D 1S/C10H13N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3,(H,15,16)(H,17,18)/t6-/m0/s1

AuxInfo 1/0/N:8,9,2,1,3,10,5,4,6,7,11,12,13,16,14,17,15,18,19/E:(15,16)(17,18)/CRV:12.5,13.5/rA:30cCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s4s10;s5;s6;s12;s13;d7;d12;d13;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-5.2553,3.5968,0;-3.2502,1.8707,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-3.2553,3.6027,0;1.7313,-1.0038,0;.866,3.5104,0;-4.7527,2.7323,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3153,1.2574,0;-3.1799,.7548,0;-2.4963,.5739,0;-5.6875,3.3455,0;-4.823,3.8481,0;-5.5065,4.0291,0;-3.6824,1.6194,0;-2.3871,2.8732,0;

Duplicates ChEBI180561_t0;ChEBI180561_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.sdf

Formula	C₁₀H₁₁N₃O₆
MW	269.21
InChIKey	RXDDNUKGTCKLDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	2.3786
PSA	137.65
MR	65.9367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.10392
PM7_Total_Energy_ev	-3701.25788
PM7_Electronic_Energy_ev	-22582.51005
PM7_Dipole_Debye	8.46201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	273.64
PM7_COSMO_Volue_cubic_ang	291.77
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.721
PM7_Electronigativity_ev	5.721
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	4.010027076696888
OPENEYE_Name	methyl (2~{S})-2-(2,4-dinitroanilino)propanoate
SMILES	c1cc(cc(c1NC(C(=O)OC)C)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@@H](Nc1ccc(cc1[N](=O)O)[N](=O)O)C
InChI	1/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3
InChI_3D	1S/C10H13N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3,(H,15,16)(H,17,18)/t6-/m0/s1
AuxInfo	1/0/N:8,9,2,1,3,10,5,4,6,7,11,12,13,16,14,17,15,18,19/E:(15,16)(17,18)/CRV:12.5,13.5/rA:30cCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7s8;s4s10;s5;s6;s12;s13;d7;d12;d13;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-5.2553,3.5968,0;-3.2502,1.8707,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-3.2553,3.6027,0;1.7313,-1.0038,0;.866,3.5104,0;-4.7527,2.7323,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.3153,1.2574,0;-3.1799,.7548,0;-2.4963,.5739,0;-5.6875,3.3455,0;-4.823,3.8481,0;-5.5065,4.0291,0;-3.6824,1.6194,0;-2.3871,2.8732,0;
Duplicates	ChEBI180561_t0;ChEBI180561_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180561_t0.sdf