CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105042_p7 (5249)

Formula C₁₂H₁₅BrN₃O

MW 297.17

InChIKey ANRZFPBTBSBBFR-CTSNKMGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.5592

PSA 33.71

MR 78.9317

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.14011

PM7_Total_Energy_ev -2744.45975

PM7_Electronic_Energy_ev -18067.15731

PM7_Dipole_Debye 27.33028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 276.02

PM7_COSMO_Volue_cubic_ang 296.2

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -7.872

PM7_Electronigativity_ev 7.872

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 8.906062661684391

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

SMILES c1cc(cc2c1oc(n2)N3CC[NH+](CC3)C)Br

Canonical_SMILES C[NH+]1CCN(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/p+1/fC12H15BrN3O/h15H/q+1

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/p+1

AuxInfo 1/1/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHH/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;s15;/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;7.6343,1.63,0;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;7.3122,2.0124,0;7.9565,1.2476,0;8.0167,1.9522,0;6.6784,.1804,0;

Duplicates CHEMBL105042_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.sdf

Formula	C₁₂H₁₅BrN₃O
MW	297.17
InChIKey	ANRZFPBTBSBBFR-CTSNKMGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.5592
PSA	33.71
MR	78.9317
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.14011
PM7_Total_Energy_ev	-2744.45975
PM7_Electronic_Energy_ev	-18067.15731
PM7_Dipole_Debye	27.33028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	276.02
PM7_COSMO_Volue_cubic_ang	296.2
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-7.872
PM7_Electronigativity_ev	7.872
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	8.906062661684391
OPENEYE_Name	5-bromo-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1cc(cc2c1oc(n2)N3CC[NH+](CC3)C)Br
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC12H15BrN3O/h15H/q+1
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/p+1
AuxInfo	1/1/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHH/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;s15;/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;7.6343,1.63,0;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;7.3122,2.0124,0;7.9565,1.2476,0;8.0167,1.9522,0;6.6784,.1804,0;
Duplicates	CHEMBL105042_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105042_p7.sdf