CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110929_t1 (11835)

Formula C₁₇H₁₂ClN₅O₄

MW 385.77

InChIKey WOAYPTAVBXESLH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.0041

PSA 111.35

MR 96.9247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.59451

PM7_Total_Energy_ev -4626.36355

PM7_Electronic_Energy_ev -33327.28591

PM7_Dipole_Debye 5.24882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -2.196

PM7_COSMO_Area_square_ang 372.39

PM7_COSMO_Volue_cubic_ang 401.25

PM7_Electron_Affinity_ev 2.196

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -5.9295

PM7_Electronigativity_ev 5.9295

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 4.708580453997589

OPENEYE_Name ethyl 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)OCC

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(c(c1)Cl)n1ccc(c1)C=O

InChI 1/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)/f/h19H

InChI_3D 1S/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)

AuxInfo 1/1/N:16,17,1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,27,20,18,19,21,22,23,25,24,26/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;;s16;d11s12;d12;s7s13;s4s5s9;s8s11s19;d14;d15;d13;s15s17;s10;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s20;/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;4.8281,6.0608,0;4.3253,5.1964,0;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;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;2.6037,-.9989,0;

Duplicates CHEMBL110929_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.sdf

Formula	C₁₇H₁₂ClN₅O₄
MW	385.77
InChIKey	WOAYPTAVBXESLH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.0041
PSA	111.35
MR	96.9247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.59451
PM7_Total_Energy_ev	-4626.36355
PM7_Electronic_Energy_ev	-33327.28591
PM7_Dipole_Debye	5.24882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-2.196
PM7_COSMO_Area_square_ang	372.39
PM7_COSMO_Volue_cubic_ang	401.25
PM7_Electron_Affinity_ev	2.196
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-5.9295
PM7_Electronigativity_ev	5.9295
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	4.708580453997589
OPENEYE_Name	ethyl 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)OCC
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(=O)[nH]c1c2cc(c(c1)Cl)n1ccc(c1)C=O
InChI	1/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)/f/h19H
InChI_3D	1S/C17H12ClN5O4/c1-2-27-17(26)14-20-15-16(25)19-11-5-10(18)12(6-13(11)23(15)21-14)22-4-3-9(7-22)8-24/h3-8H,2H2,1H3,(H,19,25)
AuxInfo	1/1/N:16,17,1,4,2,3,5,14,6,10,7,9,8,12,11,13,15,27,20,18,19,21,22,23,25,24,26/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:;;d1;;s1d5;d2;d3s7;s3;s2d9;;;s11;s6;s12;;s16;d11s12;d12;s7s13;s4s5s9;s8s11s19;d14;d15;d13;s15s17;s10;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s20;/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;4.8281,6.0608,0;4.3253,5.1964,0;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;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;2.6037,-.9989,0;
Duplicates	CHEMBL110929_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110929_t1.sdf