CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103982_p0 (4100)

Formula C₁₂H₁₅N₃O

MW 217.27

InChIKey AQDIORAYAFJBDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.5825

PSA 32.51

MR 70.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.22193

PM7_Total_Energy_ev -2528.75092

PM7_Electronic_Energy_ev -16310.64035

PM7_Dipole_Debye 3.5259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 249.17

PM7_COSMO_Volue_cubic_ang 262.02

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.152145204479065

OPENEYE_Name 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)c1nc2c(o1)cccc2

InChI 1/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3

InChI_3D 1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,10,11,8,9,5,6,7,13,15,14,16/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s5d7;s7s8s9;s10s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.sdf

Formula	C₁₂H₁₅N₃O
MW	217.27
InChIKey	AQDIORAYAFJBDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.5825
PSA	32.51
MR	70.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.22193
PM7_Total_Energy_ev	-2528.75092
PM7_Electronic_Energy_ev	-16310.64035
PM7_Dipole_Debye	3.5259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	249.17
PM7_COSMO_Volue_cubic_ang	262.02
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.152145204479065
OPENEYE_Name	2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)cccc2
InChI	1/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3
InChI_3D	1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,10,11,8,9,5,6,7,13,15,14,16/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s5d7;s7s8s9;s10s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p0.sdf