CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08300 (7878)

Formula C₁₆H₁₃N₅

MW 275.31

InChIKey UOKGZPYGRJDACN-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

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 2.72

logP 3.3469

PSA 69.62

MR 83.9314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.98364

PM7_Total_Energy_ev -3070.05386

PM7_Electronic_Energy_ev -21950.89925

PM7_Dipole_Debye 2.76577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 289.62

PM7_COSMO_Volue_cubic_ang 318.66

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.0817845538937596

OPENEYE_Name 1-methyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1ccc2cc(ccc2c1)c3c4c(ncnc4N)n(n3)C

Canonical_SMILES Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2

InChI 1/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,21,18,17,19,20/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;;s6d7;s11s12;d11;s11;;d8s14;s8d15;d13;s14s16s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;s21;/rC:4.2745,4.5401,0;4.9472,3.7925,0;3.2963,4.3296,0;4.6417,2.8345,0;2.0052,3.1693,0;1.693,2.2141,0;3.3525,1.6759,0;-.868,-1.5137,0;2.9832,3.3781,0;3.6569,2.6314,0;.868,-.5079,0;2.3666,1.4674,0;1.8258,-.1969,0;.868,-1.515,0;;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;4.4284,5.0158,0;5.436,3.8977,0;2.962,4.7014,0;4.9762,2.4628,0;1.6708,3.541,0;1.2038,2.1104,0;3.688,1.3051,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB08300

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.sdf

Formula	C₁₆H₁₃N₅
MW	275.31
InChIKey	UOKGZPYGRJDACN-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
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	2.72
logP	3.3469
PSA	69.62
MR	83.9314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.98364
PM7_Total_Energy_ev	-3070.05386
PM7_Electronic_Energy_ev	-21950.89925
PM7_Dipole_Debye	2.76577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	289.62
PM7_COSMO_Volue_cubic_ang	318.66
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.0817845538937596
OPENEYE_Name	1-methyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1ccc2cc(ccc2c1)c3c4c(ncnc4N)n(n3)C
Canonical_SMILES	Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2
InChI	1/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,12,11,13,15,14,21,18,17,19,20/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;;s6d7;s11s12;d11;s11;;d8s14;s8d15;d13;s14s16s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;s21;/rC:4.2745,4.5401,0;4.9472,3.7925,0;3.2963,4.3296,0;4.6417,2.8345,0;2.0052,3.1693,0;1.693,2.2141,0;3.3525,1.6759,0;-.868,-1.5137,0;2.9832,3.3781,0;3.6569,2.6314,0;.868,-.5079,0;2.3666,1.4674,0;1.8258,-.1969,0;.868,-1.515,0;;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;4.4284,5.0158,0;5.436,3.8977,0;2.962,4.7014,0;4.9762,2.4628,0;1.6708,3.541,0;1.2038,2.1104,0;3.688,1.3051,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB08300
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08300.sdf