CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02963 (3244)

Formula C₁₃H₁₁ClN₄O₂S

MW 322.77

InChIKey LVNXHNRYPADEAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.6836

PSA 84.74

MR 80.6347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.76611

PM7_Total_Energy_ev -3522.16095

PM7_Electronic_Energy_ev -23104.92454

PM7_Dipole_Debye 3.89994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 311.54

PM7_COSMO_Volue_cubic_ang 335.85

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.5797994073611976

OPENEYE_Name 5-chloro-~{N}-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1cc(ccc1Nc2cc(nc3n2ncc3)Cl)S(=O)(=O)C

Canonical_SMILES Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2

InChI 1/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

InChI_3D 1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,10,7,8,12,9,11,21,14,17,15,16,18,19,20/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:32nCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;d10;s10;;d6;s9d12;s9s11s14;s7s11;;;s8s13d18d19;s12;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s17;/rC:-.6446,3.3829,0;-1.5121,1.8804,0;-1.5152,3.8855,0;-2.3827,2.383,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.6475,2.3829,0;-2.3886,3.3881,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-4.1207,4.3881,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-2.7546,4.7541,0;-3.7546,3.0221,0;-3.2546,3.8881,0;-.8653,-1.507,0;-.2113,3.6323,0;-1.5114,1.3804,0;-1.5137,4.3855,0;-2.8149,2.1317,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-3.8707,4.8211,0;-4.3707,3.9551,0;-4.5537,4.6381,0;1.301,1.7579,0;

Duplicates DB02963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.sdf

Formula	C₁₃H₁₁ClN₄O₂S
MW	322.77
InChIKey	LVNXHNRYPADEAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.6836
PSA	84.74
MR	80.6347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.76611
PM7_Total_Energy_ev	-3522.16095
PM7_Electronic_Energy_ev	-23104.92454
PM7_Dipole_Debye	3.89994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	311.54
PM7_COSMO_Volue_cubic_ang	335.85
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.5797994073611976
OPENEYE_Name	5-chloro-~{N}-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1cc(ccc1Nc2cc(nc3n2ncc3)Cl)S(=O)(=O)C
Canonical_SMILES	Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2
InChI	1/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
InChI_3D	1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,10,7,8,12,9,11,21,14,17,15,16,18,19,20/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:32nCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;d10;s10;;d6;s9d12;s9s11s14;s7s11;;;s8s13d18d19;s12;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s17;/rC:-.6446,3.3829,0;-1.5121,1.8804,0;-1.5152,3.8855,0;-2.3827,2.383,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.6475,2.3829,0;-2.3886,3.3881,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-4.1207,4.3881,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-2.7546,4.7541,0;-3.7546,3.0221,0;-3.2546,3.8881,0;-.8653,-1.507,0;-.2113,3.6323,0;-1.5114,1.3804,0;-1.5137,4.3855,0;-2.8149,2.1317,0;2.8483,-1.7939,0;3.7858,-.5036,0;-.4337,.2487,0;-3.8707,4.8211,0;-4.3707,3.9551,0;-4.5537,4.6381,0;1.301,1.7579,0;
Duplicates	DB02963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02963.sdf