CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08139 (7698)

Formula C₁₀H₁₀ClN₅

MW 235.68

InChIKey HFTLYNKTSANXFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.14768

PSA 66.01

MR 61.6317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.22887

PM7_Total_Energy_ev -2559.11932

PM7_Electronic_Energy_ev -15473.48616

PM7_Dipole_Debye 9.78839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 258.92

PM7_COSMO_Volue_cubic_ang 269.99

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.3954326969550506

OPENEYE_Name 5-chloro-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

SMILES C(#N)c1cnn2c1nc(cc2NC(C)C)Cl

Canonical_SMILES N#Cc1cnn2c1nc(Cl)cc2NC(C)C

InChI 1/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3

InChI_3D 1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3

AuxInfo 1/0/N:8,9,5,1,2,10,3,7,6,4,16,11,12,15,13,14/E:(1,2)/rA:26nCCCCCCCCCCNNNNNClHHHHHHHHHH/rB:;s1s2;d3;;d5;s5;;;s8s9;t1;d2;s4d7;s4s6s12;s6s10;s7;s2;s5;s8;s8;s8;s9;s9;s9;s10;s15;/rC:3.0028,-2.2695,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.234,1.8919,0;1.234,3.6239,0;1.734,2.7579,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;3.7858,-.5036,0;-.4337,.2487,0;2.667,2.1419,0;1.801,1.6419,0;2.484,1.4589,0;.801,3.3739,0;1.667,3.8739,0;.984,4.0569,0;2.167,3.0079,0;.435,2.5079,0;

Duplicates DB08139

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.sdf

Formula	C₁₀H₁₀ClN₅
MW	235.68
InChIKey	HFTLYNKTSANXFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.14768
PSA	66.01
MR	61.6317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.22887
PM7_Total_Energy_ev	-2559.11932
PM7_Electronic_Energy_ev	-15473.48616
PM7_Dipole_Debye	9.78839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	258.92
PM7_COSMO_Volue_cubic_ang	269.99
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.3954326969550506
OPENEYE_Name	5-chloro-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILES	C(#N)c1cnn2c1nc(cc2NC(C)C)Cl
Canonical_SMILES	N#Cc1cnn2c1nc(Cl)cc2NC(C)C
InChI	1/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
InChI_3D	1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
AuxInfo	1/0/N:8,9,5,1,2,10,3,7,6,4,16,11,12,15,13,14/E:(1,2)/rA:26nCCCCCCCCCCNNNNNClHHHHHHHHHH/rB:;s1s2;d3;;d5;s5;;;s8s9;t1;d2;s4d7;s4s6s12;s6s10;s7;s2;s5;s8;s8;s8;s9;s9;s9;s10;s15;/rC:3.0028,-2.2695,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.234,1.8919,0;1.234,3.6239,0;1.734,2.7579,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,2.2579,0;-.8653,-1.507,0;3.7858,-.5036,0;-.4337,.2487,0;2.667,2.1419,0;1.801,1.6419,0;2.484,1.4589,0;.801,3.3739,0;1.667,3.8739,0;.984,4.0569,0;2.167,3.0079,0;.435,2.5079,0;
Duplicates	DB08139
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08139.sdf