CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08396_p0_t1 (7996)

Formula C₁₄H₁₃N₂O₄

MW 273.27

InChIKey RXQQQCJIZJZOBT-ORYIOXRUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.3309

PSA 95.92

MR 73.6128

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.00565

PM7_Total_Energy_ev -3448.41842

PM7_Electronic_Energy_ev -21771.80462

PM7_Dipole_Debye 22.41586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.446

PM7_LUMO_Energy_ev 1.237

PM7_COSMO_Area_square_ang 293.61

PM7_COSMO_Volue_cubic_ang 317.2

PM7_Electron_Affinity_ev -1.237

PM7_Ionization_Energy_ev 4.446

PM7_Energy_Gap_ev 5.683

PM7_Global_Hardness_ev 2.8415

PM7_Global_Softness_ev 0.35192679922576103

PM7_Chemical_Potential_ev -1.6045

PM7_Electronigativity_ev 1.6045

PM7_Back_Donation_Energy_ev -0.710375

PM7_Electrophilicity_ev 0.4530037392222418

OPENEYE_Name 4-[(~{E})-(5-hydroxy-2-phenyl-oxazol-4-yl)methyleneamino]butanoate

SMILES c1ccc(cc1)c2nc(c(o2)O)C=NCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCC/N=C/c1nc(oc1O)c1ccccc1

InChI 1/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2,(H,17,18)/p-1/fC14H13N2O4/q-1

InChI_3D 1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2,(H,17,18)/b15-9+

AuxInfo 1/1/N:1,2,3,13,4,5,12,14,10,6,7,11,9,8,16,15,17,18,20,19/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;;s11;s12;s13;s7d9;w10s14;s11;d11;s8s9;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s20;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.5388,-4.9553,0;-1.9499,-4.147,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-2.1332,-5.8694,0;-3.5332,-4.8494,0;.5007,1.5426,0;-1.2577,1.2606,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.086,-.7553,0;-2.354,-3.8526,0;-1.5458,-4.4415,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-1.6291,.9258,0;

Duplicates DB08396_p0_t1;DB08396_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.sdf

Formula	C₁₄H₁₃N₂O₄
MW	273.27
InChIKey	RXQQQCJIZJZOBT-ORYIOXRUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.3309
PSA	95.92
MR	73.6128
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.00565
PM7_Total_Energy_ev	-3448.41842
PM7_Electronic_Energy_ev	-21771.80462
PM7_Dipole_Debye	22.41586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.446
PM7_LUMO_Energy_ev	1.237
PM7_COSMO_Area_square_ang	293.61
PM7_COSMO_Volue_cubic_ang	317.2
PM7_Electron_Affinity_ev	-1.237
PM7_Ionization_Energy_ev	4.446
PM7_Energy_Gap_ev	5.683
PM7_Global_Hardness_ev	2.8415
PM7_Global_Softness_ev	0.35192679922576103
PM7_Chemical_Potential_ev	-1.6045
PM7_Electronigativity_ev	1.6045
PM7_Back_Donation_Energy_ev	-0.710375
PM7_Electrophilicity_ev	0.4530037392222418
OPENEYE_Name	4-[(~{E})-(5-hydroxy-2-phenyl-oxazol-4-yl)methyleneamino]butanoate
SMILES	c1ccc(cc1)c2nc(c(o2)O)C=NCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCC/N=C/c1nc(oc1O)c1ccccc1
InChI	1/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2,(H,17,18)/p-1/fC14H13N2O4/q-1
InChI_3D	1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,19H,4,7-8H2,(H,17,18)/b15-9+
AuxInfo	1/1/N:1,2,3,13,4,5,12,14,10,6,7,11,9,8,16,15,17,18,20,19/E:(2,3)(5,6)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;;s11;s12;s13;s7d9;w10s14;s11;d11;s8s9;s8;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s20;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-2.5388,-4.9553,0;-1.9499,-4.147,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-2.1332,-5.8694,0;-3.5332,-4.8494,0;.5007,1.5426,0;-1.2577,1.2606,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.086,-.7553,0;-2.354,-3.8526,0;-1.5458,-4.4415,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-1.6291,.9258,0;
Duplicates	DB08396_p0_t1;DB08396_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t1.sdf