CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110664_t1 (11533)

Formula C₁₄H₇ClN₅O₃

MW 328.69

InChIKey LBRZSCJIEHCPKW-LDBPSDAMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.7131

PSA 105.28

MR 82.41

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.86918

PM7_Total_Energy_ev -3897.24808

PM7_Electronic_Energy_ev -25798.78001

PM7_Dipole_Debye 23.56066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.743

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 306.99

PM7_COSMO_Volue_cubic_ang 332.73

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 5.743

PM7_Energy_Gap_ev 6.416

PM7_Global_Hardness_ev 3.208

PM7_Global_Softness_ev 0.3117206982543641

PM7_Chemical_Potential_ev -2.535

PM7_Electronigativity_ev 2.535

PM7_Back_Donation_Energy_ev -0.802

PM7_Electrophilicity_ev 1.0015936720698255

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

SMILES c1ccn(c1)c2cc3c(cc2Cl)[nH]c(=O)c4n3nc(n4)C(=O)[O-]

Canonical_SMILES Clc1cc2[nH]c(=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)/p-1/fC14H7ClN5O3/h16H/q-1

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:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNOOO-ClHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;d11s12;d12;s7s13;s5s6s9;s8s11s16;d14;d13;s14;s10;s1;s2;s3;s4;s5;s6;s17;/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;2.6037,-.9989,0;

Duplicates CHEMBL110664_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.sdf

Formula	C₁₄H₇ClN₅O₃
MW	328.69
InChIKey	LBRZSCJIEHCPKW-LDBPSDAMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.7131
PSA	105.28
MR	82.41
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.86918
PM7_Total_Energy_ev	-3897.24808
PM7_Electronic_Energy_ev	-25798.78001
PM7_Dipole_Debye	23.56066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.743
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	306.99
PM7_COSMO_Volue_cubic_ang	332.73
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	5.743
PM7_Energy_Gap_ev	6.416
PM7_Global_Hardness_ev	3.208
PM7_Global_Softness_ev	0.3117206982543641
PM7_Chemical_Potential_ev	-2.535
PM7_Electronigativity_ev	2.535
PM7_Back_Donation_Energy_ev	-0.802
PM7_Electrophilicity_ev	1.0015936720698255
OPENEYE_Name	7-chloro-4-oxo-8-pyrrol-1-yl-5~{H}-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1ccn(c1)c2cc3c(cc2Cl)[nH]c(=O)c4n3nc(n4)C(=O)[O-]
Canonical_SMILES	Clc1cc2[nH]c(=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)/p-1/fC14H7ClN5O3/h16H/q-1
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:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNOOO-ClHHHHHHH/rB:s1;;;d1;d2;d3;d4s7;s4;s3d9;;;s11;s12;d11s12;d12;s7s13;s5s6s9;s8s11s16;d14;d13;s14;s10;s1;s2;s3;s4;s5;s6;s17;/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;2.6037,-.9989,0;
Duplicates	CHEMBL110664_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110664_t1.sdf