CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196357_s0_t0 (2539135)

Formula C₁₆H₁₄N₂O₅

MW 314.3

InChIKey AXSPEXMLQDMWRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.7774

PSA 96.27

MR 83.4305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.93937

PM7_Total_Energy_ev -3997.01991

PM7_Electronic_Energy_ev -28505.13482

PM7_Dipole_Debye 4.71117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 303.11

PM7_COSMO_Volue_cubic_ang 352.9

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -5.9055

PM7_Electronigativity_ev 5.9055

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 4.017386274622739

OPENEYE_Name (1~{R},5~{S},6~{R})-3'-[(4-nitrophenyl)methyl]spiro[bicyclo[4.1.0]hept-3-ene-5,2'-oxazolidine]-2,4'-dione

SMILES c1cc(ccc1CN2C(=O)COC23C=CC(=O)C4C3C4)[N+](=O)[O-]

Canonical_SMILES O=C1C=C[C@@]2([C@H]3[C@H]1C3)OCC(=O)N2Cc1ccc(cc1)[N](=O)O

InChI 1/C16H14N2O5/c19-14-5-6-16(13-7-12(13)14)17(15(20)9-23-16)8-10-1-3-11(4-2-10)18(21)22/h1-6,12-13H,7-9H2

InChI_3D 1S/C16H15N2O5/c19-14-5-6-16(13-7-12(13)14)17(15(20)9-23-16)8-10-1-3-11(4-2-10)18(21)22/h1-6,12-13H,7-9H2,(H,21,22)/t12-,13-,16+/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,12,16,11,5,6,13,14,9,10,15,17,18,20,21,19,22,23/E:(1,2)(3,4)(21,22)/CRV:18.5/rA:37cCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s10;;s9s12;s12s13;s8s14;s5;s10s15s16;s6;s18;d9;d10;d18;s11s15;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.968,-2.0506,0;1.0169,-2.3596,0;2.7111,-2.7197,0;-.809,-3.3378,0;-.5,-4.2888,0;2.2953,-4.676,0;2.5032,-3.6979,0;1.5522,-4.0069,0;.809,-3.3378,0;0,-1,0;0,-2.75,0;0,3.0104,0;-.866,3.5104,0;3.6622,-2.4107,0;-1.7601,-3.0288,0;.866,3.5104,0;.5,-4.2888,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0719,-1.5615,0;.6454,-2.0251,0;-.4477,-4.7861,0;-.9891,-4.3928,0;2.7589,-4.8633,0;2.0303,-5.1001,0;2.9923,-3.8019,0;1.2176,-4.3785,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5196357_s0_t0;CHEMBL5196357_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.sdf

Formula	C₁₆H₁₄N₂O₅
MW	314.3
InChIKey	AXSPEXMLQDMWRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.7774
PSA	96.27
MR	83.4305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.93937
PM7_Total_Energy_ev	-3997.01991
PM7_Electronic_Energy_ev	-28505.13482
PM7_Dipole_Debye	4.71117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	303.11
PM7_COSMO_Volue_cubic_ang	352.9
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-5.9055
PM7_Electronigativity_ev	5.9055
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	4.017386274622739
OPENEYE_Name	(1~{R},5~{S},6~{R})-3'-[(4-nitrophenyl)methyl]spiro[bicyclo[4.1.0]hept-3-ene-5,2'-oxazolidine]-2,4'-dione
SMILES	c1cc(ccc1CN2C(=O)COC23C=CC(=O)C4C3C4)[N+](=O)[O-]
Canonical_SMILES	O=C1C=C[C@@]2([C@H]3[C@H]1C3)OCC(=O)N2Cc1ccc(cc1)[N](=O)O
InChI	1/C16H14N2O5/c19-14-5-6-16(13-7-12(13)14)17(15(20)9-23-16)8-10-1-3-11(4-2-10)18(21)22/h1-6,12-13H,7-9H2
InChI_3D	1S/C16H15N2O5/c19-14-5-6-16(13-7-12(13)14)17(15(20)9-23-16)8-10-1-3-11(4-2-10)18(21)22/h1-6,12-13H,7-9H2,(H,21,22)/t12-,13-,16+/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,12,16,11,5,6,13,14,9,10,15,17,18,20,21,19,22,23/E:(1,2)(3,4)(21,22)/CRV:18.5/rA:37cCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s10;;s9s12;s12s13;s8s14;s5;s10s15s16;s6;s18;d9;d10;d18;s11s15;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.968,-2.0506,0;1.0169,-2.3596,0;2.7111,-2.7197,0;-.809,-3.3378,0;-.5,-4.2888,0;2.2953,-4.676,0;2.5032,-3.6979,0;1.5522,-4.0069,0;.809,-3.3378,0;0,-1,0;0,-2.75,0;0,3.0104,0;-.866,3.5104,0;3.6622,-2.4107,0;-1.7601,-3.0288,0;.866,3.5104,0;.5,-4.2888,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0719,-1.5615,0;.6454,-2.0251,0;-.4477,-4.7861,0;-.9891,-4.3928,0;2.7589,-4.8633,0;2.0303,-5.1001,0;2.9923,-3.8019,0;1.2176,-4.3785,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5196357_s0_t0;CHEMBL5196357_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196357_s0_t0.sdf