CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107413_s0_p0 (7908)

Formula C₄H₈N₂O

MW 100.12

InChIKey ZHFKVNRMZIOKGZ-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 -23.74271

PM7_Total_Energy_ev -1266.6973

PM7_Electronic_Energy_ev -5424.62868

PM7_Dipole_Debye 2.2397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev 1.411

PM7_COSMO_Area_square_ang 134.04

PM7_COSMO_Volue_cubic_ang 122.91

PM7_Electron_Affinity_ev -1.411

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -3.8585

PM7_Electronigativity_ev 3.8585

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 1.4126598586203625

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

SMILES C1(=NCC(O1)C)N

Canonical_SMILES C[C@@H]1CN=C(O1)N

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

InChI_3D 1S/C4H8N2O/c1-3-2-6-4(5)7-3/h3H,2H2,1H3,(H2,5,6)/t3-/m1/s1

AuxInfo 1/1/N:4,2,3,1,6,5,7/F:m/rA:15cCCCCNNOHHHHHHHH/rB:;s2;s3;d1s2;s1;s1s3;s2;s2;s3;s4;s4;s4;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL107413_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.sdf

Formula	C₄H₈N₂O
MW	100.12
InChIKey	ZHFKVNRMZIOKGZ-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	-23.74271
PM7_Total_Energy_ev	-1266.6973
PM7_Electronic_Energy_ev	-5424.62868
PM7_Dipole_Debye	2.2397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	1.411
PM7_COSMO_Area_square_ang	134.04
PM7_COSMO_Volue_cubic_ang	122.91
PM7_Electron_Affinity_ev	-1.411
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-3.8585
PM7_Electronigativity_ev	3.8585
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	1.4126598586203625
OPENEYE_Name	(5~{R})-5-methyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NCC(O1)C)N
Canonical_SMILES	C[C@@H]1CN=C(O1)N
InChI	1/C4H8N2O/c1-3-2-6-4(5)7-3/h3H,2H2,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C4H8N2O/c1-3-2-6-4(5)7-3/h3H,2H2,1H3,(H2,5,6)/t3-/m1/s1
AuxInfo	1/1/N:4,2,3,1,6,5,7/F:m/rA:15cCCCCNNOHHHHHHHH/rB:;s2;s3;d1s2;s1;s1s3;s2;s2;s3;s4;s4;s4;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL107413_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107413_s0_p0.sdf