CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110789_p0 (11676)

Formula C₅H₁₀N₂O

MW 114.15

InChIKey CBBZZWUQMBKNEY-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 0

Unbranched_Chain 1

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 -0.28

logP 0.2442

PSA 47.61

MR 34.8384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.35221

PM7_Total_Energy_ev -1416.63246

PM7_Electronic_Energy_ev -6699.6564

PM7_Dipole_Debye 2.0494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev 1.421

PM7_COSMO_Area_square_ang 150.01

PM7_COSMO_Volue_cubic_ang 144.1

PM7_Electron_Affinity_ev -1.421

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 10.518

PM7_Global_Hardness_ev 5.259

PM7_Global_Softness_ev 0.19015021867275148

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.31475

PM7_Electrophilicity_ev 1.4004795588514927

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

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

Canonical_SMILES NC1=N[C@H]([C@H](O1)C)C

InChI 1/C5H10N2O/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H10N2O/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3,(H2,6,7)/t3-,4+/m0/s1

AuxInfo 1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;s2;s3;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;.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;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL110789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.sdf

Formula	C₅H₁₀N₂O
MW	114.15
InChIKey	CBBZZWUQMBKNEY-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	0
Unbranched_Chain	1
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	-0.28
logP	0.2442
PSA	47.61
MR	34.8384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.35221
PM7_Total_Energy_ev	-1416.63246
PM7_Electronic_Energy_ev	-6699.6564
PM7_Dipole_Debye	2.0494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	1.421
PM7_COSMO_Area_square_ang	150.01
PM7_COSMO_Volue_cubic_ang	144.1
PM7_Electron_Affinity_ev	-1.421
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	10.518
PM7_Global_Hardness_ev	5.259
PM7_Global_Softness_ev	0.19015021867275148
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.31475
PM7_Electrophilicity_ev	1.4004795588514927
OPENEYE_Name	(4~{S},5~{R})-4,5-dimethyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(C(O1)C)C)N
Canonical_SMILES	NC1=N[C@H]([C@H](O1)C)C
InChI	1/C5H10N2O/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H10N2O/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3,(H2,6,7)/t3-,4+/m0/s1
AuxInfo	1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;s2;s3;d1s2;s1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;.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;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL110789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110789_p0.sdf