CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191099 (2533383)

Formula C₁₆H₁₂BrN₃O₂

MW 358.19

InChIKey KKSIRPBTMHCNAP-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.8954

PSA 90.59

MR 87.4708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.89067

PM7_Total_Energy_ev -3498.31878

PM7_Electronic_Energy_ev -24687.92187

PM7_Dipole_Debye 3.99039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 311.89

PM7_COSMO_Volue_cubic_ang 351.06

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.0087563639942263

OPENEYE_Name 2-amino-3-(4-bromobenzoyl)indolizine-1-carboxamide

SMILES c1cc(ccc1C(=O)c2c(c(c3n2cccc3)C(=O)N)N)Br

Canonical_SMILES Brc1ccc(cc1)C(=O)c1c(N)c(c2n1cccc2)C(=O)N

InChI 1/C16H12BrN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)/f/h19H2

InChI_3D 1S/C16H12BrN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,5,8,9,6,7,10,15,16,22,18,19,17,20,21/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;d11;s12;d13;s5s10;s6;s9s10s14;s7;s16;d15;d16;s8;s1;s2;s3;s4;s11;s12;s13;s14;s18;s18;s19;s19;/rC:2.8771,-4.6761,0;1.5878,-3.5151,0;2.2044,-5.4231,0;.9151,-4.2621,0;2.5653,-3.7259,0;2.6938,.311,0;3.2858,-.5036,0;1.22,-5.2198,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2345,-2.9828,0;3.0028,1.262,0;1.736,-1.0071,0;4.2858,-.5035,0;2.3337,2.0052,0;4.2126,-3.1907,0;3.981,1.4699,0;.5509,-5.963,0;3.3663,-4.7794,0;1.434,-3.0393,0;2.3603,-5.8981,0;.4264,-4.1566,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.5358,-.9365,0;4.5358,-.0705,0;1.8447,1.9013,0;2.4883,2.4807,0;

Duplicates CHEMBL5191099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.sdf

Formula	C₁₆H₁₂BrN₃O₂
MW	358.19
InChIKey	KKSIRPBTMHCNAP-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.8954
PSA	90.59
MR	87.4708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.89067
PM7_Total_Energy_ev	-3498.31878
PM7_Electronic_Energy_ev	-24687.92187
PM7_Dipole_Debye	3.99039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	311.89
PM7_COSMO_Volue_cubic_ang	351.06
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.0087563639942263
OPENEYE_Name	2-amino-3-(4-bromobenzoyl)indolizine-1-carboxamide
SMILES	c1cc(ccc1C(=O)c2c(c(c3n2cccc3)C(=O)N)N)Br
Canonical_SMILES	Brc1ccc(cc1)C(=O)c1c(N)c(c2n1cccc2)C(=O)N
InChI	1/C16H12BrN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)/f/h19H2
InChI_3D	1S/C16H12BrN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,5,8,9,6,7,10,15,16,22,18,19,17,20,21/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;d11;s12;d13;s5s10;s6;s9s10s14;s7;s16;d15;d16;s8;s1;s2;s3;s4;s11;s12;s13;s14;s18;s18;s19;s19;/rC:2.8771,-4.6761,0;1.5878,-3.5151,0;2.2044,-5.4231,0;.9151,-4.2621,0;2.5653,-3.7259,0;2.6938,.311,0;3.2858,-.5036,0;1.22,-5.2198,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2345,-2.9828,0;3.0028,1.262,0;1.736,-1.0071,0;4.2858,-.5035,0;2.3337,2.0052,0;4.2126,-3.1907,0;3.981,1.4699,0;.5509,-5.963,0;3.3663,-4.7794,0;1.434,-3.0393,0;2.3603,-5.8981,0;.4264,-4.1566,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.5358,-.9365,0;4.5358,-.0705,0;1.8447,1.9013,0;2.4883,2.4807,0;
Duplicates	CHEMBL5191099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191099.sdf