CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191139_t1 (104999)

Formula C₁₁H₁₂N₃O₆

MW 282.23

InChIKey AYLCDVYHZOZQKM-FKDIAODGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 3.1435

PSA 140.97

MR 74.3915

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.27752

PM7_Total_Energy_ev -3840.10232

PM7_Electronic_Energy_ev -24783.40991

PM7_Dipole_Debye 10.24527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.274

PM7_LUMO_Energy_ev 1.152

PM7_COSMO_Area_square_ang 275.47

PM7_COSMO_Volue_cubic_ang 313.24

PM7_Electron_Affinity_ev -1.152

PM7_Ionization_Energy_ev 5.274

PM7_Energy_Gap_ev 6.426

PM7_Global_Hardness_ev 3.213

PM7_Global_Softness_ev 0.3112356053532524

PM7_Chemical_Potential_ev -2.061

PM7_Electronigativity_ev 2.061

PM7_Back_Donation_Energy_ev -0.80325

PM7_Electrophilicity_ev 0.6610210084033613

OPENEYE_Name (2~{S})-2-(2,4-dinitroanilino)-3-methyl-butanoate

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

Canonical_SMILES CC([C@@H](C(=O)O)Nc1ccc(cc1N(=O)=O)N(=O)=O)C

InChI 1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/p-1/fC11H12N3O6/q-1

InChI_3D 1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:8,9,2,1,3,11,5,4,6,10,7,12,13,14,17,20,15,18,16,19/E:(1,2)(15,16)(17,18)(19,20)/F:m/E:m/CRV:13.5,14.5/rA:32cCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7;s8s9s10;s4s10;s5;s6;d13;d14;d7;d13;d14;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-3.6122,.5036,0;-4.9793,.8656,0;-3.2502,1.8707,0;-4.1147,1.3681,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-4.7527,2.7323,0;1.7313,-1.0038,0;.866,3.5104,0;-3.2553,3.6027,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.1799,.7548,0;-4.0444,.2523,0;-3.3609,.0713,0;-4.728,.4333,0;-5.2305,1.2978,0;-5.4115,.6143,0;-2.9989,1.4384,0;-4.366,1.8004,0;-2.3871,2.8732,0;

Duplicates ChEBI191139_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.sdf

Formula	C₁₁H₁₂N₃O₆
MW	282.23
InChIKey	AYLCDVYHZOZQKM-FKDIAODGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	3.1435
PSA	140.97
MR	74.3915
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.27752
PM7_Total_Energy_ev	-3840.10232
PM7_Electronic_Energy_ev	-24783.40991
PM7_Dipole_Debye	10.24527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.274
PM7_LUMO_Energy_ev	1.152
PM7_COSMO_Area_square_ang	275.47
PM7_COSMO_Volue_cubic_ang	313.24
PM7_Electron_Affinity_ev	-1.152
PM7_Ionization_Energy_ev	5.274
PM7_Energy_Gap_ev	6.426
PM7_Global_Hardness_ev	3.213
PM7_Global_Softness_ev	0.3112356053532524
PM7_Chemical_Potential_ev	-2.061
PM7_Electronigativity_ev	2.061
PM7_Back_Donation_Energy_ev	-0.80325
PM7_Electrophilicity_ev	0.6610210084033613
OPENEYE_Name	(2~{S})-2-(2,4-dinitroanilino)-3-methyl-butanoate
SMILES	c1cc(cc(c1NC(C(=O)[O-])C(C)C)N(=O)=O)N(=O)=O
Canonical_SMILES	CC([C@@H](C(=O)O)Nc1ccc(cc1N(=O)=O)N(=O)=O)C
InChI	1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/p-1/fC11H12N3O6/q-1
InChI_3D	1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:8,9,2,1,3,11,5,4,6,10,7,12,13,14,17,20,15,18,16,19/E:(1,2)(15,16)(17,18)(19,20)/F:m/E:m/CRV:13.5,14.5/rA:32cCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7;s8s9s10;s4s10;s5;s6;d13;d14;d7;d13;d14;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-3.6122,.5036,0;-4.9793,.8656,0;-3.2502,1.8707,0;-4.1147,1.3681,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-4.7527,2.7323,0;1.7313,-1.0038,0;.866,3.5104,0;-3.2553,3.6027,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.1799,.7548,0;-4.0444,.2523,0;-3.3609,.0713,0;-4.728,.4333,0;-5.2305,1.2978,0;-5.4115,.6143,0;-2.9989,1.4384,0;-4.366,1.8004,0;-2.3871,2.8732,0;
Duplicates	ChEBI191139_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t1.sdf