CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01809 (2035)

Formula C₁₆H₁₉N₅

MW 281.36

InChIKey ZVPDNRVYHLRXLX-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

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 3.28

logP 3.7201

PSA 69.62

MR 85.6954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.59136

PM7_Total_Energy_ev -3152.11486

PM7_Electronic_Energy_ev -24155.37427

PM7_Dipole_Debye 3.01995

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 348.49

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.4426851122604916

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

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

Canonical_SMILES Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

AuxInfo 1/1/N:12,13,14,15,3,4,1,2,5,8,7,6,9,11,10,16,21,18,17,19,20/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;s8;;;;s13s14s15;d5s10;s5d11;d9;s10s16s19;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:3.3454,1.6725,0;1.6954,2.2087,0;3.6561,2.6285,0;2.006,3.1647,0;-.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;;3.297,4.3305,0;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;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;3.6794,1.3004,0;1.2064,2.104,0;4.1455,2.731,0;1.6704,3.5353,0;-1.3007,-1.7643,0;3.7725,4.1759,0;2.8215,4.485,0;3.4515,4.806,0;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 DB01809

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.sdf

Formula	C₁₆H₁₉N₅
MW	281.36
InChIKey	ZVPDNRVYHLRXLX-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
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	3.28
logP	3.7201
PSA	69.62
MR	85.6954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.59136
PM7_Total_Energy_ev	-3152.11486
PM7_Electronic_Energy_ev	-24155.37427
PM7_Dipole_Debye	3.01995
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	348.49
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.4426851122604916
OPENEYE_Name	1-~{tert}-butyl-3-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1cc(ccc1c2c3c(ncnc3N)n(n2)C(C)(C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
AuxInfo	1/1/N:12,13,14,15,3,4,1,2,5,8,7,6,9,11,10,16,21,18,17,19,20/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;s8;;;;s13s14s15;d5s10;s5d11;d9;s10s16s19;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;s21;/rC:3.3454,1.6725,0;1.6954,2.2087,0;3.6561,2.6285,0;2.006,3.1647,0;-.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;;3.297,4.3305,0;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;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;3.6794,1.3004,0;1.2064,2.104,0;4.1455,2.731,0;1.6704,3.5353,0;-1.3007,-1.7643,0;3.7725,4.1759,0;2.8215,4.485,0;3.4515,4.806,0;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	DB01809
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01809.sdf