CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110492_t0 (11336)

Formula C₁₅H₈ClN₅O₄

MW 357.71

InChIKey DRSBUYJJPSUTFO-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 1.9379

PSA 122.61

MR 86.9948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.69206

PM7_Total_Energy_ev -4326.17806

PM7_Electronic_Energy_ev -29396.44397

PM7_Dipole_Debye 5.72309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -2.181

PM7_COSMO_Area_square_ang 331.89

PM7_COSMO_Volue_cubic_ang 359.18

PM7_Electron_Affinity_ev 2.181

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.974

PM7_Electronigativity_ev 5.974

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 4.704544687582389

OPENEYE_Name 7-chloro-8-(3-formylpyrrol-1-yl)-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

SMILES c1cn(cc1C=O)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)O)O

Canonical_SMILES O=Cc1ccn(c1)c1cc2c(cc1Cl)nc(c1n2nc(n1)C(=O)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)/f/h23-24H

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:1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,25,18,16,17,19,20,21,23,24,22/rA:33nCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;d11s12;d12;s7d13;s4s5s9;s8s11s17;d14;d15;s13;s15;s10;s1;s2;s3;s4;s5;s14;s23;s24;/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;4.7739,-.2474,0;4.0739,4.7641,0;

Duplicates CHEMBL110492_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.sdf

Formula	C₁₅H₈ClN₅O₄
MW	357.71
InChIKey	DRSBUYJJPSUTFO-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	1.9379
PSA	122.61
MR	86.9948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.69206
PM7_Total_Energy_ev	-4326.17806
PM7_Electronic_Energy_ev	-29396.44397
PM7_Dipole_Debye	5.72309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-2.181
PM7_COSMO_Area_square_ang	331.89
PM7_COSMO_Volue_cubic_ang	359.18
PM7_Electron_Affinity_ev	2.181
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.974
PM7_Electronigativity_ev	5.974
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	4.704544687582389
OPENEYE_Name	7-chloro-8-(3-formylpyrrol-1-yl)-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILES	c1cn(cc1C=O)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)O)O
Canonical_SMILES	O=Cc1ccn(c1)c1cc2c(cc1Cl)nc(c1n2nc(n1)C(=O)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)/f/h23-24H
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:1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,25,18,16,17,19,20,21,23,24,22/rA:33nCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;d11s12;d12;s7d13;s4s5s9;s8s11s17;d14;d15;s13;s15;s10;s1;s2;s3;s4;s5;s14;s23;s24;/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;4.7739,-.2474,0;4.0739,4.7641,0;
Duplicates	CHEMBL110492_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110492_t0.sdf