CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08396_p0_t0 (7995)

Formula C₁₄H₁₄N₂O₄

MW 274.28

InChIKey PXGNVFUWTUIRCJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.1123

PSA 87.99

MR 75.3385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.93942

PM7_Total_Energy_ev -3461.42343

PM7_Electronic_Energy_ev -21432.55496

PM7_Dipole_Debye 3.37858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 304.13

PM7_COSMO_Volue_cubic_ang 318.6

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.8978574887023885

OPENEYE_Name 4-[[(~{E})-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]amino]butanoic acid

SMILES c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2

Canonical_SMILES OC(=O)CCCN/C=C1/N=C(OC1=O)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/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)/f/h17H

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/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)/b11-9+

AuxInfo 1/1/N:1,2,3,13,4,5,12,14,10,6,8,11,7,9,16,15,18,20,17,19/E:(2,3)(5,6)(17,18)/F:1,2,3,13,4,5,12,14,10,6,8,11,7,9,16,15,20,18,17,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;w8;;s11;s12;s13;d7s8;s10s14;d9;d11;s7s9;s11;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s16;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;1.3131,.9519,0;;-.3065,.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;-1.2577,1.2606,0;-3.5332,-4.8494,0;.5007,1.5426,0;-2.1332,-5.8694,0;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;.3139,-1.7752,0;-2.4277,-6.2735,0;

Duplicates DB08396_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.sdf

Formula	C₁₄H₁₄N₂O₄
MW	274.28
InChIKey	PXGNVFUWTUIRCJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.1123
PSA	87.99
MR	75.3385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.93942
PM7_Total_Energy_ev	-3461.42343
PM7_Electronic_Energy_ev	-21432.55496
PM7_Dipole_Debye	3.37858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	304.13
PM7_COSMO_Volue_cubic_ang	318.6
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.8978574887023885
OPENEYE_Name	4-[[(~{E})-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]amino]butanoic acid
SMILES	c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2
Canonical_SMILES	OC(=O)CCCN/C=C1/N=C(OC1=O)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/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)/f/h17H
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/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)/b11-9+
AuxInfo	1/1/N:1,2,3,13,4,5,12,14,10,6,8,11,7,9,16,15,18,20,17,19/E:(2,3)(5,6)(17,18)/F:1,2,3,13,4,5,12,14,10,6,8,11,7,9,16,15,20,18,17,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;w8;;s11;s12;s13;d7s8;s10s14;d9;d11;s7s9;s11;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s16;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;1.3131,.9519,0;;-.3065,.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;-1.2577,1.2606,0;-3.5332,-4.8494,0;.5007,1.5426,0;-2.1332,-5.8694,0;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;.3139,-1.7752,0;-2.4277,-6.2735,0;
Duplicates	DB08396_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p0_t0.sdf