CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106261_p0 (6582)

Formula C₇H₁₄N₂O

MW 142.2

InChIKey PKWLPWWYKVMMNO-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 3

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 -40.26882

PM7_Total_Energy_ev -1716.62207

PM7_Electronic_Energy_ev -9275.9384

PM7_Dipole_Debye 2.01728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev 1.458

PM7_COSMO_Area_square_ang 189.98

PM7_COSMO_Volue_cubic_ang 187.63

PM7_Electron_Affinity_ev -1.458

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -3.8195

PM7_Electronigativity_ev 3.8195

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 1.3821487683562292

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

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

Canonical_SMILES C[C@@H]1OC(=N[C@H]1CCC)N

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

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

AuxInfo 1/1/N:5,4,7,6,3,2,1,9,8,10/F:m/rA:24cCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s5s6;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;-.8077,1.8172,0;.3887,-3.7298,0;.1814,-1.7406,0;.285,-2.7352,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.886,-3.678,0;-.1086,-3.7816,0;.4405,-4.2271,0;.6787,-1.6888,0;-.3159,-1.7924,0;-.2123,-2.787,0;.7823,-2.6834,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL106261_p0;CHEMBL108318_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.sdf

Formula	C₇H₁₄N₂O
MW	142.2
InChIKey	PKWLPWWYKVMMNO-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	3
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	-40.26882
PM7_Total_Energy_ev	-1716.62207
PM7_Electronic_Energy_ev	-9275.9384
PM7_Dipole_Debye	2.01728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	1.458
PM7_COSMO_Area_square_ang	189.98
PM7_COSMO_Volue_cubic_ang	187.63
PM7_Electron_Affinity_ev	-1.458
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-3.8195
PM7_Electronigativity_ev	3.8195
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	1.3821487683562292
OPENEYE_Name	(4~{S},5~{S})-5-methyl-4-propyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)C)CCC)N
Canonical_SMILES	C[C@@H]1OC(=N[C@H]1CCC)N
InChI	1/C7H14N2O/c1-3-4-6-5(2)10-7(8)9-6/h5-6H,3-4H2,1-2H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H14N2O/c1-3-4-6-5(2)10-7(8)9-6/h5-6H,3-4H2,1-2H3,(H2,8,9)/t5-,6-/m0/s1
AuxInfo	1/1/N:5,4,7,6,3,2,1,9,8,10/F:m/rA:24cCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;s3;;s2;s5s6;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;-.8077,1.8172,0;.3887,-3.7298,0;.1814,-1.7406,0;.285,-2.7352,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.886,-3.678,0;-.1086,-3.7816,0;.4405,-4.2271,0;.6787,-1.6888,0;-.3159,-1.7924,0;-.2123,-2.787,0;.7823,-2.6834,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL106261_p0;CHEMBL108318_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106261_p0.sdf