CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193242 (2535720)

Formula C₂₂H₁₆BrN₃O₂

MW 434.29

InChIKey LAPPUXRJISYLSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.8743

PSA 57.01

MR 110.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.15931

PM7_Total_Energy_ev -4288.14122

PM7_Electronic_Energy_ev -33386.69019

PM7_Dipole_Debye 6.62787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 390.73

PM7_COSMO_Volue_cubic_ang 443.33

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.9381656837966865

OPENEYE_Name 12-[3-(4-bromoimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCn5cc(nc5)Br

Canonical_SMILES Brc1ncn(c1)CCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1

InChI 1/C22H16BrN3O2/c23-19-12-26(13-25-19)10-3-11-28-18-7-6-17-20-16(18)8-9-24-21(20)14-4-1-2-5-15(14)22(17)27/h1-2,4-9,12-13H,3,10-11H2

InChI_3D 1S/C22H16BrN3O2/c23-19-12-26(13-25-19)10-3-11-28-18-7-6-17-20-16(18)8-9-24-21(20)14-4-1-2-5-15(14)22(17)27/h1-2,4-9,12-13H,3,10-11H2

AuxInfo 1/0/N:1,2,20,3,4,5,6,7,8,21,22,9,10,13,15,11,14,16,18,12,17,19,28,23,24,25,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s8d17;d10s18;s9s10s21;d19;s16s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;10.5033,.0087,0;9.7127,-1.4048,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;11.1844,-.7235,0;2.6248,-.4979,0;7.8497,.5716,0;8.7217,.0821,0;6.9777,1.0611,0;2.604,2.5267,0;10.6956,-1.5975,0;9.5937,-.4074,0;2.6275,-1.4979,0;6.1057,1.5506,0;12.1773,-.6041,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;10.6008,.4991,0;9.3461,-1.7449,0;8.0945,1.0076,0;7.605,.1356,0;8.477,-.3539,0;8.9665,.5181,0;7.2225,1.4971,0;6.733,.6251,0;

Duplicates CHEMBL5193242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.sdf

Formula	C₂₂H₁₆BrN₃O₂
MW	434.29
InChIKey	LAPPUXRJISYLSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.8743
PSA	57.01
MR	110.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.15931
PM7_Total_Energy_ev	-4288.14122
PM7_Electronic_Energy_ev	-33386.69019
PM7_Dipole_Debye	6.62787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	390.73
PM7_COSMO_Volue_cubic_ang	443.33
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.9381656837966865
OPENEYE_Name	12-[3-(4-bromoimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCn5cc(nc5)Br
Canonical_SMILES	Brc1ncn(c1)CCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1
InChI	1/C22H16BrN3O2/c23-19-12-26(13-25-19)10-3-11-28-18-7-6-17-20-16(18)8-9-24-21(20)14-4-1-2-5-15(14)22(17)27/h1-2,4-9,12-13H,3,10-11H2
InChI_3D	1S/C22H16BrN3O2/c23-19-12-26(13-25-19)10-3-11-28-18-7-6-17-20-16(18)8-9-24-21(20)14-4-1-2-5-15(14)22(17)27/h1-2,4-9,12-13H,3,10-11H2
AuxInfo	1/0/N:1,2,20,3,4,5,6,7,8,21,22,9,10,13,15,11,14,16,18,12,17,19,28,23,24,25,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s8d17;d10s18;s9s10s21;d19;s16s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;10.5033,.0087,0;9.7127,-1.4048,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;11.1844,-.7235,0;2.6248,-.4979,0;7.8497,.5716,0;8.7217,.0821,0;6.9777,1.0611,0;2.604,2.5267,0;10.6956,-1.5975,0;9.5937,-.4074,0;2.6275,-1.4979,0;6.1057,1.5506,0;12.1773,-.6041,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;10.6008,.4991,0;9.3461,-1.7449,0;8.0945,1.0076,0;7.605,.1356,0;8.477,-.3539,0;8.9665,.5181,0;7.2225,1.4971,0;6.733,.6251,0;
Duplicates	CHEMBL5193242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193242.sdf