CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108352_s0_p0 (8916)

Formula C₅H₁₀N₂O

MW 114.15

InChIKey MFMHWQFUMUNREN-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 1

Unbranched_Chain 2

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 -0.32

logP 0.2458

PSA 47.61

MR 34.8384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.21466

PM7_Total_Energy_ev -1416.6263

PM7_Electronic_Energy_ev -6636.53202

PM7_Dipole_Debye 2.34873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev 1.423

PM7_COSMO_Area_square_ang 152.51

PM7_COSMO_Volue_cubic_ang 144.92

PM7_Electron_Affinity_ev -1.423

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 10.533

PM7_Global_Hardness_ev 5.2665

PM7_Global_Softness_ev 0.1898794265641318

PM7_Chemical_Potential_ev -3.8435

PM7_Electronigativity_ev 3.8435

PM7_Back_Donation_Energy_ev -1.316625

PM7_Electrophilicity_ev 1.4024961786765404

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

SMILES C1(=NCC(O1)CC)N

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

InChI 1/C5H10N2O/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2

InChI_3D 1S/C5H10N2O/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m1/s1

AuxInfo 1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;;s3s4;d1s2;s1;s1s3;s2;s2;s3;s4;s4;s4;s5;s5;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;-1.3089,2.6826,0;-.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;-.8763,2.9332,0;-1.7416,2.4319,0;-1.5595,3.1152,0;-.375,2.0678,0;-1.2404,1.5666,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL108352_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.sdf

Formula	C₅H₁₀N₂O
MW	114.15
InChIKey	MFMHWQFUMUNREN-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	1
Unbranched_Chain	2
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	-0.32
logP	0.2458
PSA	47.61
MR	34.8384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.21466
PM7_Total_Energy_ev	-1416.6263
PM7_Electronic_Energy_ev	-6636.53202
PM7_Dipole_Debye	2.34873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	1.423
PM7_COSMO_Area_square_ang	152.51
PM7_COSMO_Volue_cubic_ang	144.92
PM7_Electron_Affinity_ev	-1.423
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	10.533
PM7_Global_Hardness_ev	5.2665
PM7_Global_Softness_ev	0.1898794265641318
PM7_Chemical_Potential_ev	-3.8435
PM7_Electronigativity_ev	3.8435
PM7_Back_Donation_Energy_ev	-1.316625
PM7_Electrophilicity_ev	1.4024961786765404
OPENEYE_Name	(5~{R})-5-ethyl-4,5-dihydrooxazol-2-amine
SMILES	C1(=NCC(O1)CC)N
Canonical_SMILES	CC[C@@H]1CN=C(O1)N
InChI	1/C5H10N2O/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/f/h6H2
InChI_3D	1S/C5H10N2O/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)/t4-/m1/s1
AuxInfo	1/1/N:4,5,2,3,1,7,6,8/F:m/rA:18cCCCCCNNOHHHHHHHHHH/rB:;s2;;s3s4;d1s2;s1;s1s3;s2;s2;s3;s4;s4;s4;s5;s5;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;-1.3089,2.6826,0;-.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;-.8763,2.9332,0;-1.7416,2.4319,0;-1.5595,3.1152,0;-.375,2.0678,0;-1.2404,1.5666,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL108352_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108352_s0_p0.sdf