CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16061_p7 (12784)

Formula C₂₂H₃₁N₆O

MW 395.53

InChIKey YCVGLKWJKIKVBI-FKJIXCFYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.5361

PSA 91.09

MR 121.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.72486

PM7_Total_Energy_ev -4525.48967

PM7_Electronic_Energy_ev -40815.37287

PM7_Dipole_Debye 25.50349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 429.09

PM7_COSMO_Volue_cubic_ang 502.07

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -7.0575

PM7_Electronigativity_ev 7.0575

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 7.276596968590212

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

SMILES c1ccc(cc1)CNc2cc(nc3n2ncc3C(C)C)NCC4CC[NH2+]CC4O

Canonical_SMILES O[C@H]1C[NH2+]CC[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)/p+1/fC22H31N6O/h23-24H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.1479,-6.3001,0;1.301,1.7579,0;-1.2987,-1.2576,0;-3.3637,-2.71,0;-2.6424,-5.8871,0;

Duplicates DB16061_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.sdf

Formula	C₂₂H₃₁N₆O
MW	395.53
InChIKey	YCVGLKWJKIKVBI-FKJIXCFYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.5361
PSA	91.09
MR	121.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.72486
PM7_Total_Energy_ev	-4525.48967
PM7_Electronic_Energy_ev	-40815.37287
PM7_Dipole_Debye	25.50349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	429.09
PM7_COSMO_Volue_cubic_ang	502.07
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-7.0575
PM7_Electronigativity_ev	7.0575
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	7.276596968590212
OPENEYE_Name	(3~{R},4~{R})-4-[[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-1-ium-3-ol
SMILES	c1ccc(cc1)CNc2cc(nc3n2ncc3C(C)C)NCC4CC[NH2+]CC4O
Canonical_SMILES	O[C@H]1C[NH2+]CC[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)/p+1/fC22H31N6O/h23-24H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.1479,-6.3001,0;1.301,1.7579,0;-1.2987,-1.2576,0;-3.3637,-2.71,0;-2.6424,-5.8871,0;
Duplicates	DB16061_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16061_p7.sdf