CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106258_s0_p0 (6580)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey SYAKTDIEAPMBAL-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 0.48

logP 1.2085

PSA 47.61

MR 49.7114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.10704

PM7_Total_Energy_ev -1907.26059

PM7_Electronic_Energy_ev -10289.31927

PM7_Dipole_Debye 2.18232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 194.29

PM7_COSMO_Volue_cubic_ang 196.9

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.344742809309474

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

SMILES c1ccc(cc1)C2CN=C(O2)N

Canonical_SMILES NC1=NC[C@H](O1)c1ccccc1

InChI 1/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;d7s8;s7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL106258_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	SYAKTDIEAPMBAL-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	0.48
logP	1.2085
PSA	47.61
MR	49.7114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.10704
PM7_Total_Energy_ev	-1907.26059
PM7_Electronic_Energy_ev	-10289.31927
PM7_Dipole_Debye	2.18232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	194.29
PM7_COSMO_Volue_cubic_ang	196.9
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.344742809309474
OPENEYE_Name	(5~{R})-5-phenyl-4,5-dihydrooxazol-2-amine
SMILES	c1ccc(cc1)C2CN=C(O2)N
Canonical_SMILES	NC1=NC[C@H](O1)c1ccccc1
InChI	1/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;d7s8;s7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL106258_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106258_s0_p0.sdf