CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189752 (2531867)

Formula C₁₁H₃Cl₂N₃O₂S

MW 312.13

InChIKey DUMVXDHXNKIIBL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.02188

PSA 118.01

MR 74.5047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.98043

PM7_Total_Energy_ev -3249.42136

PM7_Electronic_Energy_ev -19349.71446

PM7_Dipole_Debye 2.50161

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -2.125

PM7_COSMO_Area_square_ang 269.51

PM7_COSMO_Volue_cubic_ang 294.75

PM7_Electron_Affinity_ev 2.125

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -5.667

PM7_Electronigativity_ev 5.667

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 4.533440005646527

OPENEYE_Name 5,7-dichloro-8-hydroxy-9-oxo-1~{H}-thiochromeno[2,3-d]pyrazole-3-carbonitrile

SMILES C(#N)c1c2c(c(=O)c3c(c(cc(c3s2)Cl)Cl)O)[nH]n1

Canonical_SMILES N#Cc1n[nH]c2c1sc1c(Cl)cc(c(c1c2=O)O)Cl

InChI 1/C11H3Cl2N3O2S/c12-3-1-4(13)10-6(8(3)17)9(18)7-11(19-10)5(2-14)15-16-7/h1,17H,(H,15,16)/f/h16H

InChI_3D 1S/C11H3Cl2N3O2S/c12-3-1-4(13)10-6(8(3)17)9(18)7-11(19-10)5(2-14)15-16-7/h1,17H,(H,15,16)

AuxInfo 1/1/N:2,1,8,9,3,4,10,5,11,7,6,18,19,12,13,14,16,15,17/F:m/rA:22nCCCCCCCCCCCNNNOOSClClHHH/rB:;s1;;d4;s3;s4;d2s5;s2d7;d6;s4s10;t1;d3;s10s13;d11;s5;s6s7;s8;s9;s2;s14;s16;/rC:4.7394,-1.2654,0;;4.4307,-.3142,0;1.7357,1.0057,0;.8679,1.5135,0;3.4722,-.0024,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4726,1.0054,0;2.6012,1.5124,0;5.0481,-2.2165,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;.8679,2.5135,0;2.6037,-.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;

Duplicates CHEMBL5189752

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.sdf

Formula	C₁₁H₃Cl₂N₃O₂S
MW	312.13
InChIKey	DUMVXDHXNKIIBL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.02188
PSA	118.01
MR	74.5047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.98043
PM7_Total_Energy_ev	-3249.42136
PM7_Electronic_Energy_ev	-19349.71446
PM7_Dipole_Debye	2.50161
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-2.125
PM7_COSMO_Area_square_ang	269.51
PM7_COSMO_Volue_cubic_ang	294.75
PM7_Electron_Affinity_ev	2.125
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-5.667
PM7_Electronigativity_ev	5.667
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	4.533440005646527
OPENEYE_Name	5,7-dichloro-8-hydroxy-9-oxo-1~{H}-thiochromeno[2,3-d]pyrazole-3-carbonitrile
SMILES	C(#N)c1c2c(c(=O)c3c(c(cc(c3s2)Cl)Cl)O)[nH]n1
Canonical_SMILES	N#Cc1n[nH]c2c1sc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C11H3Cl2N3O2S/c12-3-1-4(13)10-6(8(3)17)9(18)7-11(19-10)5(2-14)15-16-7/h1,17H,(H,15,16)/f/h16H
InChI_3D	1S/C11H3Cl2N3O2S/c12-3-1-4(13)10-6(8(3)17)9(18)7-11(19-10)5(2-14)15-16-7/h1,17H,(H,15,16)
AuxInfo	1/1/N:2,1,8,9,3,4,10,5,11,7,6,18,19,12,13,14,16,15,17/F:m/rA:22nCCCCCCCCCCCNNNOOSClClHHH/rB:;s1;;d4;s3;s4;d2s5;s2d7;d6;s4s10;t1;d3;s10s13;d11;s5;s6s7;s8;s9;s2;s14;s16;/rC:4.7394,-1.2654,0;;4.4307,-.3142,0;1.7357,1.0057,0;.8679,1.5135,0;3.4722,-.0024,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4726,1.0054,0;2.6012,1.5124,0;5.0481,-2.2165,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;.8679,2.5135,0;2.6037,-.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;
Duplicates	CHEMBL5189752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189752.sdf