CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105823_s0_p0 (6067)

Formula C₄H₈N₂O

MW 100.12

InChIKey PIXPFRMNXPKTFS-GLFQYTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

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 -0.81

logP -0.1443

PSA 47.61

MR 30.0314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.68139

PM7_Total_Energy_ev -1266.56649

PM7_Electronic_Energy_ev -5387.87251

PM7_Dipole_Debye 1.91096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 1.364

PM7_COSMO_Area_square_ang 133.99

PM7_COSMO_Volue_cubic_ang 122.18

PM7_Electron_Affinity_ev -1.364

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 10.531

PM7_Global_Hardness_ev 5.2655

PM7_Global_Softness_ev 0.18991548760801444

PM7_Chemical_Potential_ev -3.9015

PM7_Electronigativity_ev 3.9015

PM7_Back_Donation_Energy_ev -1.316375

PM7_Electrophilicity_ev 1.4454185025163802

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

SMILES C1(=NC(CO1)C)N

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

InChI 1/C4H8N2O/c1-3-2-7-4(5)6-3/h3H,2H2,1H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C4H8N2O/c1-3-2-7-4(5)6-3/h3H,2H2,1H3,(H2,5,6)/t3-/m0/s1

AuxInfo 1/1/N:4,2,3,1,6,5,7/F:m/rA:15cCCCCNNOHHHHHHHH/rB:;s2;s3;d1s3;s1;s1s2;s2;s2;s3;s4;s4;s4;s6;s6;/rC:1.3131,.9519,0;-.3065,.9519,0;;.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;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL105823_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.sdf

Formula	C₄H₈N₂O
MW	100.12
InChIKey	PIXPFRMNXPKTFS-GLFQYTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
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	-0.81
logP	-0.1443
PSA	47.61
MR	30.0314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.68139
PM7_Total_Energy_ev	-1266.56649
PM7_Electronic_Energy_ev	-5387.87251
PM7_Dipole_Debye	1.91096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	1.364
PM7_COSMO_Area_square_ang	133.99
PM7_COSMO_Volue_cubic_ang	122.18
PM7_Electron_Affinity_ev	-1.364
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	10.531
PM7_Global_Hardness_ev	5.2655
PM7_Global_Softness_ev	0.18991548760801444
PM7_Chemical_Potential_ev	-3.9015
PM7_Electronigativity_ev	3.9015
PM7_Back_Donation_Energy_ev	-1.316375
PM7_Electrophilicity_ev	1.4454185025163802
OPENEYE_Name	(4~{S})-4-methyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NC(CO1)C)N
Canonical_SMILES	C[C@H]1COC(=N1)N
InChI	1/C4H8N2O/c1-3-2-7-4(5)6-3/h3H,2H2,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C4H8N2O/c1-3-2-7-4(5)6-3/h3H,2H2,1H3,(H2,5,6)/t3-/m0/s1
AuxInfo	1/1/N:4,2,3,1,6,5,7/F:m/rA:15cCCCCNNOHHHHHHHH/rB:;s2;s3;d1s3;s1;s1s2;s2;s2;s3;s4;s4;s4;s6;s6;/rC:1.3131,.9519,0;-.3065,.9519,0;;.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;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL105823_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105823_s0_p0.sdf