CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102655 (2795)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey ZSBQPJZYLMTSLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.8831

PSA 29.27

MR 63.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.42053

PM7_Total_Energy_ev -2329.63621

PM7_Electronic_Energy_ev -14645.9252

PM7_Dipole_Debye 3.62279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 233.41

PM7_COSMO_Volue_cubic_ang 243.91

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.109909943943456

OPENEYE_Name 2-(1-piperidyl)-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)N3CCCCC3

Canonical_SMILES C1CCN(CC1)c1nc2c(o1)cccc2

InChI 1/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

InChI_3D 1S/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2

AuxInfo 1/0/N:8,1,2,9,10,3,4,11,12,5,6,7,13,14,15/E:(4,5)(8,9)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s5d7;s7s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2962,.5025,0;5.7987,-.3651,0;5.7986,1.3699,0;4.7935,-.3651,0;4.7934,1.3699,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.6795,.8235,0;6.6796,.1815,0;6.2689,-.5351,0;5.7124,-.8575,0;5.7123,1.8624,0;6.2688,1.5401,0;4.8814,-.8573,0;4.3244,-.538,0;4.3243,1.5427,0;4.8812,1.8621,0;

Duplicates CHEMBL102655

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	ZSBQPJZYLMTSLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.8831
PSA	29.27
MR	63.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.42053
PM7_Total_Energy_ev	-2329.63621
PM7_Electronic_Energy_ev	-14645.9252
PM7_Dipole_Debye	3.62279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	233.41
PM7_COSMO_Volue_cubic_ang	243.91
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.109909943943456
OPENEYE_Name	2-(1-piperidyl)-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CCCCC3
Canonical_SMILES	C1CCN(CC1)c1nc2c(o1)cccc2
InChI	1/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2
InChI_3D	1S/C12H14N2O/c1-4-8-14(9-5-1)12-13-10-6-2-3-7-11(10)15-12/h2-3,6-7H,1,4-5,8-9H2
AuxInfo	1/0/N:8,1,2,9,10,3,4,11,12,5,6,7,13,14,15/E:(4,5)(8,9)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s5d7;s7s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2962,.5025,0;5.7987,-.3651,0;5.7986,1.3699,0;4.7935,-.3651,0;4.7934,1.3699,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.6795,.8235,0;6.6796,.1815,0;6.2689,-.5351,0;5.7124,-.8575,0;5.7123,1.8624,0;6.2688,1.5401,0;4.8814,-.8573,0;4.3244,-.538,0;4.3243,1.5427,0;4.8812,1.8621,0;
Duplicates	CHEMBL102655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102655.sdf