CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105820_p0 (6062)

Formula C₇H₁₄N₂O

MW 142.2

InChIKey KYKDCIRQVPPSOP-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 0.71

logP 1.0244

PSA 47.61

MR 44.4524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.54362

PM7_Total_Energy_ev -1716.58248

PM7_Electronic_Energy_ev -9372.7804

PM7_Dipole_Debye 2.09863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 1.475

PM7_COSMO_Area_square_ang 188.3

PM7_COSMO_Volue_cubic_ang 187.75

PM7_Electron_Affinity_ev -1.475

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 10.546

PM7_Global_Hardness_ev 5.273

PM7_Global_Softness_ev 0.18964536317087047

PM7_Chemical_Potential_ev -3.798

PM7_Electronigativity_ev 3.798

PM7_Back_Donation_Energy_ev -1.31825

PM7_Electrophilicity_ev 1.3677985966243125

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

SMILES C1(=NC(C(O1)CC)CC)N

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

InChI 1/C7H14N2O/c1-3-5-6(4-2)10-7(8)9-5/h5-6H,3-4H2,1-2H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H14N2O/c1-3-5-6(4-2)10-7(8)9-5/h5-6H,3-4H2,1-2H3,(H2,8,9)/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,2,3,1,9,8,10/F:m/rA:24cCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;.285,-2.7352,0;-1.3089,2.6826,0;.1814,-1.7406,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.8763,2.9332,0;-1.7416,2.4319,0;-1.5595,3.1152,0;-.3159,-1.7924,0;.6787,-1.6888,0;-.375,2.0678,0;-1.2404,1.5666,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL105820_p0;CHEMBL108319_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.sdf

Formula	C₇H₁₄N₂O
MW	142.2
InChIKey	KYKDCIRQVPPSOP-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	0.71
logP	1.0244
PSA	47.61
MR	44.4524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.54362
PM7_Total_Energy_ev	-1716.58248
PM7_Electronic_Energy_ev	-9372.7804
PM7_Dipole_Debye	2.09863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	1.475
PM7_COSMO_Area_square_ang	188.3
PM7_COSMO_Volue_cubic_ang	187.75
PM7_Electron_Affinity_ev	-1.475
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	10.546
PM7_Global_Hardness_ev	5.273
PM7_Global_Softness_ev	0.18964536317087047
PM7_Chemical_Potential_ev	-3.798
PM7_Electronigativity_ev	3.798
PM7_Back_Donation_Energy_ev	-1.31825
PM7_Electrophilicity_ev	1.3677985966243125
OPENEYE_Name	(4~{S},5~{S})-4,5-diethyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)CC)CC)N
Canonical_SMILES	CC[C@@H]1N=C(O[C@H]1CC)N
InChI	1/C7H14N2O/c1-3-5-6(4-2)10-7(8)9-5/h5-6H,3-4H2,1-2H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H14N2O/c1-3-5-6(4-2)10-7(8)9-5/h5-6H,3-4H2,1-2H3,(H2,8,9)/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,2,3,1,9,8,10/F:m/rA:24cCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;.285,-2.7352,0;-1.3089,2.6826,0;.1814,-1.7406,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-.2123,-2.787,0;.7823,-2.6834,0;.3369,-3.2325,0;-.8763,2.9332,0;-1.7416,2.4319,0;-1.5595,3.1152,0;-.3159,-1.7924,0;.6787,-1.6888,0;-.375,2.0678,0;-1.2404,1.5666,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL105820_p0;CHEMBL108319_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105820_p0.sdf