CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106357_s0_p0 (6687)

Formula C₉H₁₀N₂O

MW 162.19

InChIKey ZBFPLELNWIASCT-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 12.63574

PM7_Total_Energy_ev -1907.19507

PM7_Electronic_Energy_ev -10253.92772

PM7_Dipole_Debye 2.24989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 193.26

PM7_COSMO_Volue_cubic_ang 195.28

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 2.1695424408111266

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

SMILES c1ccc(cc1)C2COC(=N2)N

Canonical_SMILES NC1=N[C@H](CO1)c1ccccc1

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

InChI_3D 1S/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m1/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;d7s9;s7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;/rC:.312,-2.9942,0;-.6024,-2.5893,0;1.1233,-2.4095,0;-.7066,-1.5895,0;1.0191,-1.4097,0;.1036,-.9946,0;1.3131,.9519,0;-.3065,.9519,0;;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.3638,-3.4915,0;-1.0067,-2.8834,0;1.5796,-2.6139,0;-1.1637,-1.3871,0;1.4247,-1.1173,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL106357_s0_p0;CHEMBL3781899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.sdf

Formula	C₉H₁₀N₂O
MW	162.19
InChIKey	ZBFPLELNWIASCT-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	12.63574
PM7_Total_Energy_ev	-1907.19507
PM7_Electronic_Energy_ev	-10253.92772
PM7_Dipole_Debye	2.24989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	193.26
PM7_COSMO_Volue_cubic_ang	195.28
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	2.1695424408111266
OPENEYE_Name	(4~{S})-4-phenyl-4,5-dihydrooxazol-2-amine
SMILES	c1ccc(cc1)C2COC(=N2)N
Canonical_SMILES	NC1=N[C@H](CO1)c1ccccc1
InChI	1/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H10N2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m1/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;d7s9;s7;s7s8;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;/rC:.312,-2.9942,0;-.6024,-2.5893,0;1.1233,-2.4095,0;-.7066,-1.5895,0;1.0191,-1.4097,0;.1036,-.9946,0;1.3131,.9519,0;-.3065,.9519,0;;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.3638,-3.4915,0;-1.0067,-2.8834,0;1.5796,-2.6139,0;-1.1637,-1.3871,0;1.4247,-1.1173,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL106357_s0_p0;CHEMBL3781899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106357_s0_p0.sdf