CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08699 (8323)

Formula C₁₇H₂₁N₅

MW 295.39

InChIKey FYCOTGCSHZKHPR-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

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 3.37

logP 3.6439

PSA 69.62

MR 89.7124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.47222

PM7_Total_Energy_ev -3302.12806

PM7_Electronic_Energy_ev -26470.96005

PM7_Dipole_Debye 2.342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 322.11

PM7_COSMO_Volue_cubic_ang 373.1

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.4442949444838176

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

SMILES c1cc(cc(c1)Cc2c3c(ncnc3N)n(n2)C(C)(C)C)C

Canonical_SMILES Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,16,5,7,8,9,6,11,10,17,22,19,18,20,21/E:(2,3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;s7;;;;s8s9;s13s14s15;d5s10;s5d11;d9;s10s17s20;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s22;/rC:3.7365,2.8759,0;3.0652,3.6172,0;3.4258,1.9199,0;1.7758,2.4561,0;-.868,-1.5137,0;.868,-.5079,0;2.0864,3.4121,0;2.4439,1.7052,0;1.8258,-.1969,0;.868,-1.515,0;;1.4184,4.1563,0;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;4.2254,2.9806,0;3.2197,4.0927,0;3.7615,1.5493,0;1.2864,2.3536,0;-1.3007,-1.7643,0;1.7905,4.4903,0;1.0463,3.8223,0;1.0844,4.5283,0;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 DB08699

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.sdf

Formula	C₁₇H₂₁N₅
MW	295.39
InChIKey	FYCOTGCSHZKHPR-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
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	3.37
logP	3.6439
PSA	69.62
MR	89.7124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.47222
PM7_Total_Energy_ev	-3302.12806
PM7_Electronic_Energy_ev	-26470.96005
PM7_Dipole_Debye	2.342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	322.11
PM7_COSMO_Volue_cubic_ang	373.1
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.4442949444838176
OPENEYE_Name	1-~{tert}-butyl-3-(m-tolylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Cc2c3c(ncnc3N)n(n2)C(C)(C)C)C
Canonical_SMILES	Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,16,5,7,8,9,6,11,10,17,22,19,18,20,21/E:(2,3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6;d6;s6;s7;;;;s8s9;s13s14s15;d5s10;s5d11;d9;s10s17s20;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s22;/rC:3.7365,2.8759,0;3.0652,3.6172,0;3.4258,1.9199,0;1.7758,2.4561,0;-.868,-1.5137,0;.868,-.5079,0;2.0864,3.4121,0;2.4439,1.7052,0;1.8258,-.1969,0;.868,-1.515,0;;1.4184,4.1563,0;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;4.2254,2.9806,0;3.2197,4.0927,0;3.7615,1.5493,0;1.2864,2.3536,0;-1.3007,-1.7643,0;1.7905,4.4903,0;1.0463,3.8223,0;1.0844,4.5283,0;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	DB08699
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08699.sdf