CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105042_p0 (5248)

Formula C₁₂H₁₄BrN₃O

MW 296.17

InChIKey ANRZFPBTBSBBFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

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 2.27

logP 2.345

PSA 32.51

MR 77.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.13269

PM7_Total_Energy_ev -2737.68598

PM7_Electronic_Energy_ev -17732.33886

PM7_Dipole_Debye 5.61261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 273.49

PM7_COSMO_Volue_cubic_ang 291.89

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.476272030769231

OPENEYE_Name 5-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1cc(cc2c1oc(n2)N3CCN(CC3)C)Br

Canonical_SMILES CN1CCN(CC1)c1nc2c(o1)ccc(c2)Br

InChI 1/C12H14BrN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3

InChI_3D 1S/C12H14BrN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3

AuxInfo 1/0/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;;s4d7;s7s8s9;s10s11s12;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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 CHEMBL105042_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.sdf

Formula	C₁₂H₁₄BrN₃O
MW	296.17
InChIKey	ANRZFPBTBSBBFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
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	2.27
logP	2.345
PSA	32.51
MR	77.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.13269
PM7_Total_Energy_ev	-2737.68598
PM7_Electronic_Energy_ev	-17732.33886
PM7_Dipole_Debye	5.61261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	273.49
PM7_COSMO_Volue_cubic_ang	291.89
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.476272030769231
OPENEYE_Name	5-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1cc(cc2c1oc(n2)N3CCN(CC3)C)Br
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)ccc(c2)Br
InChI	1/C12H14BrN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3
InChI_3D	1S/C12H14BrN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3
AuxInfo	1/0/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;;s4d7;s7s8s9;s10s11s12;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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	CHEMBL105042_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p0.sdf