CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08396_p7_t0 (7997)

Formula C₁₄H₁₄N₂O₄

MW 274.28

InChIKey PXGNVFUWTUIRCJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP -0.3048

PSA 92.57

MR 76.5962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.07409

PM7_Total_Energy_ev -3459.61539

PM7_Electronic_Energy_ev -22125.35513

PM7_Dipole_Debye 14.21898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -2.623

PM7_COSMO_Area_square_ang 293.25

PM7_COSMO_Volue_cubic_ang 312.57

PM7_Electron_Affinity_ev 2.623

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 6.192

PM7_Global_Hardness_ev 3.096

PM7_Global_Softness_ev 0.32299741602067183

PM7_Chemical_Potential_ev -5.719

PM7_Electronigativity_ev 5.719

PM7_Back_Donation_Energy_ev -0.774

PM7_Electrophilicity_ev 5.282131944444444

OPENEYE_Name 4-[[(~{E})-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]ammonio]butanoate

SMILES c1ccc(cc1)C2=NC(=C[NH2+]CCCC(=O)[O-])C(=O)O2

Canonical_SMILES OC(=O)CCC[NH2+]/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/h15H

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)/p+1/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:m/E:m/rA:34nCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHH/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;s16;/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;1.4388,-5.3787,0;1.0332,-4.4646,0;.6277,-3.5505,0;.2222,-2.6364,0;1.0014,0,0;-.1833,-1.7223,0;-1.2577,1.2606,0;.8499,-6.1869,0;.5007,1.5426,0;2.4331,-5.4845,0;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;.5762,-4.6673,0;1.4903,-4.2618,0;.1707,-3.7533,0;1.0848,-3.3477,0;-.2349,-2.8392,0;.6792,-2.4336,0;.2737,-1.5196,0;-.6404,-1.9251,0;

Duplicates DB08396_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.sdf

Formula	C₁₄H₁₄N₂O₄
MW	274.28
InChIKey	PXGNVFUWTUIRCJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	-0.3048
PSA	92.57
MR	76.5962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.07409
PM7_Total_Energy_ev	-3459.61539
PM7_Electronic_Energy_ev	-22125.35513
PM7_Dipole_Debye	14.21898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-2.623
PM7_COSMO_Area_square_ang	293.25
PM7_COSMO_Volue_cubic_ang	312.57
PM7_Electron_Affinity_ev	2.623
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	6.192
PM7_Global_Hardness_ev	3.096
PM7_Global_Softness_ev	0.32299741602067183
PM7_Chemical_Potential_ev	-5.719
PM7_Electronigativity_ev	5.719
PM7_Back_Donation_Energy_ev	-0.774
PM7_Electrophilicity_ev	5.282131944444444
OPENEYE_Name	4-[[(~{E})-(5-oxo-2-phenyl-oxazol-4-ylidene)methyl]ammonio]butanoate
SMILES	c1ccc(cc1)C2=NC(=C[NH2+]CCCC(=O)[O-])C(=O)O2
Canonical_SMILES	OC(=O)CCC[NH2+]/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/h15H
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)/p+1/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:m/E:m/rA:34nCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHH/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;s16;/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;1.4388,-5.3787,0;1.0332,-4.4646,0;.6277,-3.5505,0;.2222,-2.6364,0;1.0014,0,0;-.1833,-1.7223,0;-1.2577,1.2606,0;.8499,-6.1869,0;.5007,1.5426,0;2.4331,-5.4845,0;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;.5762,-4.6673,0;1.4903,-4.2618,0;.1707,-3.7533,0;1.0848,-3.3477,0;-.2349,-2.8392,0;.6792,-2.4336,0;.2737,-1.5196,0;-.6404,-1.9251,0;
Duplicates	DB08396_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08396_p7_t0.sdf