CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108788_s0_p0 (9416)

Formula C₅H₁₀N₂O

MW 114.15

InChIKey JTEWXLMHFCOPAX-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.2458

PSA 47.61

MR 34.8384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.84849

PM7_Total_Energy_ev -1416.48453

PM7_Electronic_Energy_ev -6569.2402

PM7_Dipole_Debye 1.80347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev 1.378

PM7_COSMO_Area_square_ang 152.78

PM7_COSMO_Volue_cubic_ang 143.68

PM7_Electron_Affinity_ev -1.378

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -3.8785

PM7_Electronigativity_ev 3.8785

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 1.4308724674212878

OPENEYE_Name (4~{S})-4-ethyl-4,5-dihydrooxazol-2-amine

SMILES C1(=NC(CO1)CC)N

Canonical_SMILES CC[C@H]1COC(=N1)N

InChI 1/C5H10N2O/c1-2-4-3-8-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H10N2O/c1-2-4-3-8-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m0/s1

AuxInfo 1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;;s3s4;d1s3;s1;s1s2;s2;s2;s3;s4;s4;s4;s5;s5;s7;s7;/rC:1.3131,.9519,0;-.3065,.9519,0;;.285,-2.7352,0;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.3159,-1.7924,0;.6787,-1.6888,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL108788_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.sdf

Formula	C₅H₁₀N₂O
MW	114.15
InChIKey	JTEWXLMHFCOPAX-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.2458
PSA	47.61
MR	34.8384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.84849
PM7_Total_Energy_ev	-1416.48453
PM7_Electronic_Energy_ev	-6569.2402
PM7_Dipole_Debye	1.80347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	1.378
PM7_COSMO_Area_square_ang	152.78
PM7_COSMO_Volue_cubic_ang	143.68
PM7_Electron_Affinity_ev	-1.378
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-3.8785
PM7_Electronigativity_ev	3.8785
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	1.4308724674212878
OPENEYE_Name	(4~{S})-4-ethyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(CO1)CC)N
Canonical_SMILES	CC[C@H]1COC(=N1)N
InChI	1/C5H10N2O/c1-2-4-3-8-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H10N2O/c1-2-4-3-8-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m0/s1
AuxInfo	1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;;s3s4;d1s3;s1;s1s2;s2;s2;s3;s4;s4;s4;s5;s5;s7;s7;/rC:1.3131,.9519,0;-.3065,.9519,0;;.285,-2.7352,0;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.3159,-1.7924,0;.6787,-1.6888,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL108788_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108788_s0_p0.sdf