CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199620 (2542600)

Formula C₂₃H₁₈BrN₃O₂

MW 448.32

InChIKey WKZGYKCFMSAPDN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 5

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 4.51

logP 5.2644

PSA 57.01

MR 115.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.78085

PM7_Total_Energy_ev -4438.12539

PM7_Electronic_Energy_ev -34994.39997

PM7_Dipole_Debye 6.04124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 412.19

PM7_COSMO_Volue_cubic_ang 462.74

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 3.8886616448939457

OPENEYE_Name 12-[4-(4-bromoimidazol-1-yl)butoxy]-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)OCCCCn5cc(nc5)Br

Canonical_SMILES Brc1ncn(c1)CCCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1

InChI 1/C23H18BrN3O2/c24-20-13-27(14-26-20)11-3-4-12-29-19-8-7-18-21-17(19)9-10-25-22(21)15-5-1-2-6-16(15)23(18)28/h1-2,5-10,13-14H,3-4,11-12H2

InChI_3D 1S/C23H18BrN3O2/c24-20-13-27(14-26-20)11-3-4-12-29-19-8-7-18-21-17(19)9-10-25-22(21)15-5-1-2-6-16(15)23(18)28/h1-2,5-10,13-14H,3-4,11-12H2

AuxInfo 1/0/N:1,2,20,21,3,4,5,6,7,8,22,23,9,10,13,15,11,14,16,18,12,17,19,29,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s21;s8d17;d10s18;s9s10s22;d19;s16s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;/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;11.3753,-.4808,0;10.5847,-1.8943,0;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;12.0564,-1.213,0;2.6248,-.4979,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.5676,-2.087,0;10.4657,-.8969,0;2.6275,-1.4979,0;6.1057,1.5506,0;13.0493,-1.0936,0;-.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;11.4728,.0096,0;10.2181,-2.2344,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;

Duplicates CHEMBL5199620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.sdf

Formula	C₂₃H₁₈BrN₃O₂
MW	448.32
InChIKey	WKZGYKCFMSAPDN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	5
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	4.51
logP	5.2644
PSA	57.01
MR	115.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.78085
PM7_Total_Energy_ev	-4438.12539
PM7_Electronic_Energy_ev	-34994.39997
PM7_Dipole_Debye	6.04124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	412.19
PM7_COSMO_Volue_cubic_ang	462.74
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	3.8886616448939457
OPENEYE_Name	12-[4-(4-bromoimidazol-1-yl)butoxy]-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)OCCCCn5cc(nc5)Br
Canonical_SMILES	Brc1ncn(c1)CCCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1
InChI	1/C23H18BrN3O2/c24-20-13-27(14-26-20)11-3-4-12-29-19-8-7-18-21-17(19)9-10-25-22(21)15-5-1-2-6-16(15)23(18)28/h1-2,5-10,13-14H,3-4,11-12H2
InChI_3D	1S/C23H18BrN3O2/c24-20-13-27(14-26-20)11-3-4-12-29-19-8-7-18-21-17(19)9-10-25-22(21)15-5-1-2-6-16(15)23(18)28/h1-2,5-10,13-14H,3-4,11-12H2
AuxInfo	1/0/N:1,2,20,21,3,4,5,6,7,8,22,23,9,10,13,15,11,14,16,18,12,17,19,29,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s21;s8d17;d10s18;s9s10s22;d19;s16s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;/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;11.3753,-.4808,0;10.5847,-1.8943,0;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;12.0564,-1.213,0;2.6248,-.4979,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.5676,-2.087,0;10.4657,-.8969,0;2.6275,-1.4979,0;6.1057,1.5506,0;13.0493,-1.0936,0;-.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;11.4728,.0096,0;10.2181,-2.2344,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;
Duplicates	CHEMBL5199620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199620.sdf