CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106989_s0 (7421)

Formula C₁₄H₁₆N₂O₄

MW 276.29

InChIKey VZQLTAPRNYDQJD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.1188

PSA 80.15

MR 75.9812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.36237

PM7_Total_Energy_ev -3486.43338

PM7_Electronic_Energy_ev -22349.36964

PM7_Dipole_Debye 4.84454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 309.84

PM7_COSMO_Volue_cubic_ang 325.34

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.859023028950681

OPENEYE_Name (4~{R})-2-(4-but-3-enoxyphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)OCCC=C

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)OCCC=C

InChI 1/C14H16N2O4/c1-2-3-8-19-11-6-4-10(5-7-11)14-15-12(9-20-14)13(17)16-18/h2,4-7,12,18H,1,3,8-9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H16N2O4/c1-2-3-8-19-11-6-4-10(5-7-11)14-15-12(9-20-14)13(17)16-18/h2,4-7,12,18H,1,3,8-9H2,(H,16,17)/t12-/m1/s1

AuxInfo 1/1/N:8,9,13,1,2,3,4,14,11,5,6,12,10,7,15,16,17,19,20,18/E:(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;;;s10s11;s9;s13;d7s12;s10;d10;s7s11;s16;s6s14;s1;s2;s3;s4;s8;s8;s9;s11;s11;s12;s13;s13;s14;s14;s16;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;6.708,5.4275,0;5.7565,5.1197,0;.1036,-.9946,0;-.3065,.9519,0;;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;6.8126,5.9164,0;7.0791,5.0924,0;5.3854,5.4548,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106989_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.sdf

Formula	C₁₄H₁₆N₂O₄
MW	276.29
InChIKey	VZQLTAPRNYDQJD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.1188
PSA	80.15
MR	75.9812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.36237
PM7_Total_Energy_ev	-3486.43338
PM7_Electronic_Energy_ev	-22349.36964
PM7_Dipole_Debye	4.84454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	309.84
PM7_COSMO_Volue_cubic_ang	325.34
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.859023028950681
OPENEYE_Name	(4~{R})-2-(4-but-3-enoxyphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)OCCC=C
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)OCCC=C
InChI	1/C14H16N2O4/c1-2-3-8-19-11-6-4-10(5-7-11)14-15-12(9-20-14)13(17)16-18/h2,4-7,12,18H,1,3,8-9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H16N2O4/c1-2-3-8-19-11-6-4-10(5-7-11)14-15-12(9-20-14)13(17)16-18/h2,4-7,12,18H,1,3,8-9H2,(H,16,17)/t12-/m1/s1
AuxInfo	1/1/N:8,9,13,1,2,3,4,14,11,5,6,12,10,7,15,16,17,19,20,18/E:(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;;;s10s11;s9;s13;d7s12;s10;d10;s7s11;s16;s6s14;s1;s2;s3;s4;s8;s8;s9;s11;s11;s12;s13;s13;s14;s14;s16;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;6.708,5.4275,0;5.7565,5.1197,0;.1036,-.9946,0;-.3065,.9519,0;;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;6.8126,5.9164,0;7.0791,5.0924,0;5.3854,5.4548,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106989_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106989_s0.sdf