CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08035 (7559)

Formula C₁₈H₂₃N₅

MW 309.41

InChIKey QUPXEJURIFFVSX-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

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 3.66

logP 3.9523

PSA 69.62

MR 94.6784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.98462

PM7_Total_Energy_ev -3452.07322

PM7_Electronic_Energy_ev -28757.32205

PM7_Dipole_Debye 2.1223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 396.49

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.43675

OPENEYE_Name 1-~{tert}-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-amine

SMILES c1cc(c(cc1C)Cc2c3c(ncnc3N)n(n2)C(C)(C)C)C

Canonical_SMILES Cc1ccc(c(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C)C

InChI 1/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,17,4,6,7,8,9,5,11,10,18,23,20,19,21,22/E:(3,4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s5;d5;s5;s6;s7;;;;s8s9;s14s15s16;d4s10;s4d11;d9;s10s18s21;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;s23;/rC:3.0652,3.6172,0;3.7365,2.8759,0;1.7758,2.4561,0;-.868,-1.5137,0;.868,-.5079,0;2.0864,3.4121,0;3.4258,1.9199,0;2.4439,1.7052,0;1.8258,-.1969,0;.868,-1.515,0;;1.4184,4.1563,0;4.0971,1.1787,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;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;3.2197,4.0927,0;4.2254,2.9806,0;1.2864,2.3536,0;-1.3007,-1.7643,0;1.0463,3.8223,0;1.7905,4.4903,0;1.0844,4.5283,0;4.4677,1.5144,0;3.7265,.8431,0;4.4328,.8082,0;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;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB08035

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.sdf

Formula	C₁₈H₂₃N₅
MW	309.41
InChIKey	QUPXEJURIFFVSX-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
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	3.66
logP	3.9523
PSA	69.62
MR	94.6784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.98462
PM7_Total_Energy_ev	-3452.07322
PM7_Electronic_Energy_ev	-28757.32205
PM7_Dipole_Debye	2.1223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	396.49
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.43675
OPENEYE_Name	1-~{tert}-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	c1cc(c(cc1C)Cc2c3c(ncnc3N)n(n2)C(C)(C)C)C
Canonical_SMILES	Cc1ccc(c(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C)C
InChI	1/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,17,4,6,7,8,9,5,11,10,18,23,20,19,21,22/E:(3,4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s5;d5;s5;s6;s7;;;;s8s9;s14s15s16;d4s10;s4d11;d9;s10s18s21;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;s23;/rC:3.0652,3.6172,0;3.7365,2.8759,0;1.7758,2.4561,0;-.868,-1.5137,0;.868,-.5079,0;2.0864,3.4121,0;3.4258,1.9199,0;2.4439,1.7052,0;1.8258,-.1969,0;.868,-1.515,0;;1.4184,4.1563,0;4.0971,1.1787,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,.7541,0;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;3.2197,4.0927,0;4.2254,2.9806,0;1.2864,2.3536,0;-1.3007,-1.7643,0;1.0463,3.8223,0;1.7905,4.4903,0;1.0844,4.5283,0;4.4677,1.5144,0;3.7265,.8431,0;4.4328,.8082,0;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;2.6104,.5996,0;1.6593,.9087,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB08035
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08035.sdf