CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16061_p0 (12783)

Formula C₂₂H₃₀N₆O

MW 394.52

InChIKey YCVGLKWJKIKVBI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.3219

PSA 86.51

MR 120.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.72202

PM7_Total_Energy_ev -4518.41671

PM7_Electronic_Energy_ev -39252.83525

PM7_Dipole_Debye 6.11565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.919

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 497.84

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 7.919

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.150228701298701

OPENEYE_Name (3~{R},4~{R})-4-[[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

SMILES c1ccc(cc1)CNc2cc(nc3n2ncc3C(C)C)NCC4CCNCC4O

Canonical_SMILES O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C

InChI 1/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,13,14,10,20,21,6,15,22,7,16,8,17,12,11,9,26,28,27,23,24,25,29/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;;d10;s10;;s13;;s13;s15s16;;;s7;s16;s8s18s19;d6;s9d12;s9s11s23;s14s15;s11s20;s12s21;s17;s1;s2;s3;s4;s5;s6;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:-2.6051,3.5131,0;-1.7405,4.0156,0;-2.608,2.5131,0;-.87,3.513,0;-1.7375,2.0105,0;3.2858,-.5036,0;-.8641,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.5145,-5.1949,0;-1.1588,-5.9665,0;-2.4905,-4.8544,0;-.8615,-4.257,0;-1.8462,-4.0828,0;2.2834,-3.2917,0;4.1856,-2.6738,0;.002,2.0079,0;-.8639,-2.507,0;3.2345,-2.9828,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-2.1501,-5.8001,0;.868,1.5079,0;-.8653,-1.507,0;-3.363,-3.21,0;-3.0381,3.7631,0;-1.7412,4.5156,0;-3.0414,2.2637,0;-.4377,3.7643,0;-1.739,1.5105,0;3.7858,-.5036,0;-.4337,.2487,0;-.0826,-4.9431,0;-.1918,-5.5769,0;-.7247,-6.2146,0;-1.3268,-6.4374,0;-2.9239,-5.1037,0;-2.8121,-4.4715,0;-.3694,-4.1685,0;-1.6754,-3.6129,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;.252,2.4409,0;-.248,1.5749,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.389,-3.4583,0;-2.4706,-6.1839,0;1.301,1.7579,0;-1.2987,-1.2576,0;-3.3637,-2.71,0;

Duplicates DB16061_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.sdf

Formula	C₂₂H₃₀N₆O
MW	394.52
InChIKey	YCVGLKWJKIKVBI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.3219
PSA	86.51
MR	120.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.72202
PM7_Total_Energy_ev	-4518.41671
PM7_Electronic_Energy_ev	-39252.83525
PM7_Dipole_Debye	6.11565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.919
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	497.84
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	7.919
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.150228701298701
OPENEYE_Name	(3~{R},4~{R})-4-[[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILES	c1ccc(cc1)CNc2cc(nc3n2ncc3C(C)C)NCC4CCNCC4O
Canonical_SMILES	O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
InChI	1/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,13,14,10,20,21,6,15,22,7,16,8,17,12,11,9,26,28,27,23,24,25,29/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;;d10;s10;;s13;;s13;s15s16;;;s7;s16;s8s18s19;d6;s9d12;s9s11s23;s14s15;s11s20;s12s21;s17;s1;s2;s3;s4;s5;s6;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s27;s28;s29;/rC:-2.6051,3.5131,0;-1.7405,4.0156,0;-2.608,2.5131,0;-.87,3.513,0;-1.7375,2.0105,0;3.2858,-.5036,0;-.8641,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.5145,-5.1949,0;-1.1588,-5.9665,0;-2.4905,-4.8544,0;-.8615,-4.257,0;-1.8462,-4.0828,0;2.2834,-3.2917,0;4.1856,-2.6738,0;.002,2.0079,0;-.8639,-2.507,0;3.2345,-2.9828,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-2.1501,-5.8001,0;.868,1.5079,0;-.8653,-1.507,0;-3.363,-3.21,0;-3.0381,3.7631,0;-1.7412,4.5156,0;-3.0414,2.2637,0;-.4377,3.7643,0;-1.739,1.5105,0;3.7858,-.5036,0;-.4337,.2487,0;-.0826,-4.9431,0;-.1918,-5.5769,0;-.7247,-6.2146,0;-1.3268,-6.4374,0;-2.9239,-5.1037,0;-2.8121,-4.4715,0;-.3694,-4.1685,0;-1.6754,-3.6129,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;.252,2.4409,0;-.248,1.5749,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.389,-3.4583,0;-2.4706,-6.1839,0;1.301,1.7579,0;-1.2987,-1.2576,0;-3.3637,-2.71,0;
Duplicates	DB16061_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p0.sdf