CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110664_t0 (11532)

Formula C₁₄H₈ClN₅O₃

MW 329.7

InChIKey LBRZSCJIEHCPKW-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 2.1254

PSA 105.54

MR 81.6073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.73898

PM7_Total_Energy_ev -3908.33476

PM7_Electronic_Energy_ev -26208.22961

PM7_Dipole_Debye 2.55422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 307.85

PM7_COSMO_Volue_cubic_ang 332.71

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.7095

PM7_Electronigativity_ev 5.7095

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 4.378561484217595

OPENEYE_Name 7-chloro-4-hydroxy-8-pyrrol-1-yl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

SMILES c1ccn(c1)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)O)O

Canonical_SMILES Clc1cc2nc(O)c3n(c2cc1n1cccc1)nc(n3)C(=O)O

InChI 1/C14H8ClN5O3/c15-7-5-8-10(6-9(7)19-3-1-2-4-19)20-12(13(21)16-8)17-11(18-20)14(22)23/h1-6H,(H,16,21)(H,22,23)/f/h21-22H

InChI_3D 1S/C14H8ClN5O3/c15-7-5-8-10(6-9(7)19-3-1-2-4-19)20-12(13(21)16-8)17-11(18-20)14(22)23/h1-6H,(H,16,21)(H,22,23)

AuxInfo 1/1/N:1,2,5,6,3,4,10,7,9,8,12,11,13,14,23,17,15,16,18,19,21,20,22/E:(1,2)(3,4)(22,23)/F:1,2,5,6,3,4,10,7,9,8,12,11,13,14,23,17,15,16,18,19,21,22,20/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;d11s12;d12;s7d13;s5s6s9;s8s11s16;d14;s13;s14;s10;s1;s2;s3;s4;s5;s6;s21;s22;/rC:-1.9546,2.7066,0;-2.4542,1.8386,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;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;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;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;-2.9515,1.7863,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;4.7739,-.2474,0;4.0739,4.7641,0;

Duplicates CHEMBL110664_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.sdf

Formula	C₁₄H₈ClN₅O₃
MW	329.7
InChIKey	LBRZSCJIEHCPKW-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	2.1254
PSA	105.54
MR	81.6073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.73898
PM7_Total_Energy_ev	-3908.33476
PM7_Electronic_Energy_ev	-26208.22961
PM7_Dipole_Debye	2.55422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	307.85
PM7_COSMO_Volue_cubic_ang	332.71
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.7095
PM7_Electronigativity_ev	5.7095
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	4.378561484217595
OPENEYE_Name	7-chloro-4-hydroxy-8-pyrrol-1-yl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILES	c1ccn(c1)c2cc3c(cc2Cl)nc(c4n3nc(n4)C(=O)O)O
Canonical_SMILES	Clc1cc2nc(O)c3n(c2cc1n1cccc1)nc(n3)C(=O)O
InChI	1/C14H8ClN5O3/c15-7-5-8-10(6-9(7)19-3-1-2-4-19)20-12(13(21)16-8)17-11(18-20)14(22)23/h1-6H,(H,16,21)(H,22,23)/f/h21-22H
InChI_3D	1S/C14H8ClN5O3/c15-7-5-8-10(6-9(7)19-3-1-2-4-19)20-12(13(21)16-8)17-11(18-20)14(22)23/h1-6H,(H,16,21)(H,22,23)
AuxInfo	1/1/N:1,2,5,6,3,4,10,7,9,8,12,11,13,14,23,17,15,16,18,19,21,20,22/E:(1,2)(3,4)(22,23)/F:1,2,5,6,3,4,10,7,9,8,12,11,13,14,23,17,15,16,18,19,21,22,20/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;d11s12;d12;s7d13;s5s6s9;s8s11s16;d14;s13;s14;s10;s1;s2;s3;s4;s5;s6;s21;s22;/rC:-1.9546,2.7066,0;-2.4542,1.8386,0;.8679,-.4978,0;.8679,1.5134,0;-.9768,2.4975,0;-1.7848,1.0936,0;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;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;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;-.8653,-.5012,0;-2.158,3.1634,0;-2.9515,1.7863,0;.8677,-.9978,0;.8679,2.0134,0;-.6058,2.8327,0;-1.8888,.6045,0;4.7739,-.2474,0;4.0739,4.7641,0;
Duplicates	CHEMBL110664_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t0.sdf