CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110492_t1 (11337)

Formula C₁₅H₇ClN₅O₄

MW 356.7

InChIKey DRSBUYJJPSUTFO-XSKJDRKONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.5256

PSA 122.35

MR 87.7975

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.30749

PM7_Total_Energy_ev -4315.1949

PM7_Electronic_Energy_ev -28979.82248

PM7_Dipole_Debye 23.94689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.853

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 331.31

PM7_COSMO_Volue_cubic_ang 359.49

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 5.853

PM7_Energy_Gap_ev 6.283

PM7_Global_Hardness_ev 3.1415

PM7_Global_Softness_ev 0.31831927423205475

PM7_Chemical_Potential_ev -2.7115

PM7_Electronigativity_ev 2.7115

PM7_Back_Donation_Energy_ev -0.785375

PM7_Electrophilicity_ev 1.1701786169027535

OPENEYE_Name 7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cn(cc1C=O)c2cc3c(cc2Cl)[nH]c(=O)c4n3nc(n4)C(=O)[O-]

Canonical_SMILES O=Cc1ccn(c1)c1cc2c(cc1Cl)[nH]c(=O)c1n2nc(n1)C(=O)O

InChI 1/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)/p-1/fC15H7ClN5O4/h17H/q-1

InChI_3D 1S/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)

AuxInfo 1/1/N:1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,25,18,16,17,19,20,21,23,22,24/E:(24,25)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNNNOOOO-ClHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;d11s12;d12;s7s13;s4s5s9;s8s11s17;d14;d15;d13;s15;s10;s1;s2;s3;s4;s5;s14;s18;/rC:-1.9546,2.7066,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;-2.4542,1.8386,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;-3.4487,1.7339,0;4.3198,3.4643,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.6012,1.5124,0;-4.0366,2.5428,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;-3.652,1.2771,0;2.6037,-.9989,0;

Duplicates CHEMBL110492_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.sdf

Formula	C₁₅H₇ClN₅O₄
MW	356.7
InChIKey	DRSBUYJJPSUTFO-XSKJDRKONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.5256
PSA	122.35
MR	87.7975
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.30749
PM7_Total_Energy_ev	-4315.1949
PM7_Electronic_Energy_ev	-28979.82248
PM7_Dipole_Debye	23.94689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.853
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	331.31
PM7_COSMO_Volue_cubic_ang	359.49
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	5.853
PM7_Energy_Gap_ev	6.283
PM7_Global_Hardness_ev	3.1415
PM7_Global_Softness_ev	0.31831927423205475
PM7_Chemical_Potential_ev	-2.7115
PM7_Electronigativity_ev	2.7115
PM7_Back_Donation_Energy_ev	-0.785375
PM7_Electrophilicity_ev	1.1701786169027535
OPENEYE_Name	7-chloro-8-(3-formylpyrrol-1-yl)-4-oxo-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cn(cc1C=O)c2cc3c(cc2Cl)[nH]c(=O)c4n3nc(n4)C(=O)[O-]
Canonical_SMILES	O=Cc1ccn(c1)c1cc2c(cc1Cl)[nH]c(=O)c1n2nc(n1)C(=O)O
InChI	1/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)/p-1/fC15H7ClN5O4/h17H/q-1
InChI_3D	1S/C15H8ClN5O4/c16-8-3-9-11(4-10(8)20-2-1-7(5-20)6-22)21-13(14(23)17-9)18-12(19-21)15(24)25/h1-6H,(H,17,23)(H,24,25)
AuxInfo	1/1/N:1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,25,18,16,17,19,20,21,23,22,24/E:(24,25)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNNNOOOO-ClHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;d11s12;d12;s7s13;s4s5s9;s8s11s17;d14;d15;d13;s15;s10;s1;s2;s3;s4;s5;s14;s18;/rC:-1.9546,2.7066,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;-2.4542,1.8386,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;-3.4487,1.7339,0;4.3198,3.4643,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;2.6012,1.5124,0;-4.0366,2.5428,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;-3.652,1.2771,0;2.6037,-.9989,0;
Duplicates	CHEMBL110492_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t1.sdf