CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08285 (7861)

Formula C₁₉H₂₆N₆O

MW 354.45

InChIKey SQUNOCMDMIQIQK-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.1886

PSA 87.37

MR 104.043

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.01536

PM7_Total_Energy_ev -4095.88102

PM7_Electronic_Energy_ev -34110.55254

PM7_Dipole_Debye 2.00198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 398.09

PM7_COSMO_Volue_cubic_ang 448.58

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.2986010265398096

OPENEYE_Name (2~{R})-2-[[4-(benzylamino)-8-isopropyl-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol

SMILES c1ccc(cc1)CNc2nc(nc3n2ncc3C(C)C)NC(CC)CO

Canonical_SMILES CC[C@@H](Nc1nc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C)CO

InChI 1/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/f/h20,22H

InChI_3D 1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,3,4,5,15,6,17,18,7,19,8,9,10,11,25,20,24,21,22,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;;;;;;s7;s12;;s8s13s14;s16s17;d6;s9d10;s10d11;s9s11s20;s10s19;s11s15;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;/rC:4.3394,-4.5109,0;3.4745,-5.0129,0;4.3429,-3.5108,0;2.6043,-4.5098,0;3.4726,-3.0077,0;3.2858,-.5036,0;2.5989,-3.5047,0;2.6938,.311,0;1.736,0,0;;.868,-1.5037,0;-2.7371,1.7241,0;2.2836,2.2844,0;4.1857,1.6663,0;1.7332,-3.0042,0;-2.2346,.8595,0;-1.2295,-.8696,0;3.2346,1.9753,0;-1.732,-.005,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.727,-1.7342,0;4.7723,-4.7611,0;3.475,-5.5129,0;4.7764,-3.2617,0;2.1719,-4.7608,0;3.4744,-2.5077,0;3.7858,-.5036,0;-3.1694,1.4728,0;-2.3048,1.9754,0;-2.9883,2.1564,0;2.1291,1.8089,0;1.8081,2.4389,0;2.4381,2.7599,0;4.3402,2.1418,0;4.0312,1.1908,0;4.6612,1.5118,0;1.4829,-3.4371,0;1.9834,-2.5713,0;-1.8023,1.1108,0;-2.6668,.6083,0;-1.6618,-1.1209,0;-.7972,-.6183,0;3.3892,2.4509,0;-2.1643,-.2563,0;-.8689,.9975,0;.4343,-2.7535,0;-.9757,-2.1679,0;

Duplicates DB08285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.sdf

Formula	C₁₉H₂₆N₆O
MW	354.45
InChIKey	SQUNOCMDMIQIQK-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.1886
PSA	87.37
MR	104.043
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.01536
PM7_Total_Energy_ev	-4095.88102
PM7_Electronic_Energy_ev	-34110.55254
PM7_Dipole_Debye	2.00198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	398.09
PM7_COSMO_Volue_cubic_ang	448.58
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.2986010265398096
OPENEYE_Name	(2~{R})-2-[[4-(benzylamino)-8-isopropyl-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butan-1-ol
SMILES	c1ccc(cc1)CNc2nc(nc3n2ncc3C(C)C)NC(CC)CO
Canonical_SMILES	CC[C@@H](Nc1nc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C)CO
InChI	1/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/f/h20,22H
InChI_3D	1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,3,4,5,15,6,17,18,7,19,8,9,10,11,25,20,24,21,22,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;;;;;;s7;s12;;s8s13s14;s16s17;d6;s9d10;s10d11;s9s11s20;s10s19;s11s15;s17;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;s26;/rC:4.3394,-4.5109,0;3.4745,-5.0129,0;4.3429,-3.5108,0;2.6043,-4.5098,0;3.4726,-3.0077,0;3.2858,-.5036,0;2.5989,-3.5047,0;2.6938,.311,0;1.736,0,0;;.868,-1.5037,0;-2.7371,1.7241,0;2.2836,2.2844,0;4.1857,1.6663,0;1.7332,-3.0042,0;-2.2346,.8595,0;-1.2295,-.8696,0;3.2346,1.9753,0;-1.732,-.005,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.727,-1.7342,0;4.7723,-4.7611,0;3.475,-5.5129,0;4.7764,-3.2617,0;2.1719,-4.7608,0;3.4744,-2.5077,0;3.7858,-.5036,0;-3.1694,1.4728,0;-2.3048,1.9754,0;-2.9883,2.1564,0;2.1291,1.8089,0;1.8081,2.4389,0;2.4381,2.7599,0;4.3402,2.1418,0;4.0312,1.1908,0;4.6612,1.5118,0;1.4829,-3.4371,0;1.9834,-2.5713,0;-1.8023,1.1108,0;-2.6668,.6083,0;-1.6618,-1.1209,0;-.7972,-.6183,0;3.3892,2.4509,0;-2.1643,-.2563,0;-.8689,.9975,0;.4343,-2.7535,0;-.9757,-2.1679,0;
Duplicates	DB08285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08285.sdf