CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106733_s0 (7137)

Formula C₁₂H₁₅N₃O₃

MW 249.27

InChIKey UDGGUTDFBRUVPL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

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 0.48

logP 0.2299

PSA 74.16

MR 69.7492

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.56325

PM7_Total_Energy_ev -3118.78608

PM7_Electronic_Energy_ev -19656.98669

PM7_Dipole_Debye 7.30611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 274.6

PM7_COSMO_Volue_cubic_ang 290.42

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.2859746862964343

OPENEYE_Name (4~{R})-2-[4-(dimethylamino)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid

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

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

InChI 1/C12H15N3O3/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H15N3O3/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,16)/t10-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,9,5,6,10,8,7,13,14,15,16,18,17/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;;d7s10;s8;s6s11s12;d8;s7s9;s14;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s18;/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;.1036,-.9946,0;-.3065,.9519,0;;5.3381,3.164,0;5.8711,1.516,0;1.0014,0,0;1.0168,-1.4022,0;5.1289,2.1861,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;6.2062,1.8871,0;5.5361,1.1449,0;6.2422,1.1809,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106733_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.sdf

Formula	C₁₂H₁₅N₃O₃
MW	249.27
InChIKey	UDGGUTDFBRUVPL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
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	0.48
logP	0.2299
PSA	74.16
MR	69.7492
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.56325
PM7_Total_Energy_ev	-3118.78608
PM7_Electronic_Energy_ev	-19656.98669
PM7_Dipole_Debye	7.30611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	274.6
PM7_COSMO_Volue_cubic_ang	290.42
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.2859746862964343
OPENEYE_Name	(4~{R})-2-[4-(dimethylamino)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)N(C)C
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)N(C)C
InChI	1/C12H15N3O3/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H15N3O3/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,16)/t10-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,9,5,6,10,8,7,13,14,15,16,18,17/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;;d7s10;s8;s6s11s12;d8;s7s9;s14;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s18;/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;.1036,-.9946,0;-.3065,.9519,0;;5.3381,3.164,0;5.8711,1.516,0;1.0014,0,0;1.0168,-1.4022,0;5.1289,2.1861,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;6.2062,1.8871,0;5.5361,1.1449,0;6.2422,1.1809,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106733_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106733_s0.sdf