CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03023_p7 (3303)

Formula C₁₅H₁₆ClN₅

MW 301.78

InChIKey PBBRWFOVCUAONR-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.0651

PSA 69.62

MR 85.7394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.10569

PM7_Total_Energy_ev -3255.50427

PM7_Electronic_Energy_ev -24099.98674

PM7_Dipole_Debye 0.11425

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 310.29

PM7_COSMO_Volue_cubic_ang 351.46

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.6833024979331523

OPENEYE_Name 1-~{tert}-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1cc(ccc1c2c3c(ncnc3N)n(n2)C(C)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,21,20,17,16,19,18/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;s10s15;d9s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s20;s20;/rC:1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,1,0;3.297,4.3305,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB03023_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.sdf

Formula	C₁₅H₁₆ClN₅
MW	301.78
InChIKey	PBBRWFOVCUAONR-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.0651
PSA	69.62
MR	85.7394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.10569
PM7_Total_Energy_ev	-3255.50427
PM7_Electronic_Energy_ev	-24099.98674
PM7_Dipole_Debye	0.11425
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	310.29
PM7_COSMO_Volue_cubic_ang	351.46
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.6833024979331523
OPENEYE_Name	1-~{tert}-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1cc(ccc1c2c3c(ncnc3N)n(n2)C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,21,20,17,16,19,18/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;s10s15;d9s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s20;s20;/rC:1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,1,0;3.297,4.3305,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB03023_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p7.sdf