CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11703 (9406)

Formula C₂₆H₂₃N₇O₂

MW 465.51

InChIKey WDENQIQQYWYTPO-PUPUGPOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.9047

PSA 118.51

MR 136.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.07277

PM7_Total_Energy_ev -5395.68208

PM7_Electronic_Energy_ev -47951.08391

PM7_Dipole_Debye 2.49957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 473.81

PM7_COSMO_Volue_cubic_ang 539.77

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.818657848034705

OPENEYE_Name 4-[8-amino-3-[(2~{S})-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(2-pyridyl)benzamide

SMILES C(#CC)C(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5

Canonical_SMILES CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1

InChI 1/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/f/h30H,27H2

InChI_3D 1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1

AuxInfo 1/1/N:26,2,3,4,22,1,23,9,5,6,7,8,10,17,24,18,11,12,25,15,20,13,14,19,16,21,32,27,29,33,28,31,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;s5d6;s7d8;s11;d13;d9;;;d17;s14;s1;s12;;s22;s22;s16s23;s2;d10s15;s13d16;s17d19;s14s16s18;s20s24s25;s19;s15s21;d20;d21;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s32;s32;s33;/rC:5.2409,-1.1634,0;6.1928,-1.47,0;6.7446,-8.1621,0;6.0798,-8.9092,0;4.2133,-3.1879,0;2.5632,-3.724,0;4.5238,-4.1439,0;2.8737,-4.68,0;6.4356,-7.2111,0;5.0959,-8.703,0;3.2345,-2.9828,0;3.8557,-4.8948,0;2.6938,-1.3184,0;1.736,-1.0071,0;5.4517,-7.0049,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;4.2891,-.8568,0;4.1646,-5.8459,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0028,1.262,0;7.1446,-1.7765,0;4.7769,-7.7499,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.9208,.854,0;.8674,-2.5037,0;5.1428,-6.0538,0;3.5476,-1.5278,0;3.4955,-6.589,0;7.234,-8.2647,0;6.2363,-9.384,0;4.5473,-2.8159,0;2.0742,-3.6193,0;5.0132,-4.2465,0;2.5381,-5.0506,0;6.7696,-6.839,0;4.7635,-9.0766,0;-.4337,.2487,0;.868,1.0079,0;3.9337,2.9427,0;4.5452,2.6703,0;2.6089,2.2583,0;3.0565,2.7552,0;4.9913,1.8945,0;4.9224,1.2297,0;2.5138,1.3663,0;7.2979,-1.3006,0;6.9913,-2.2525,0;7.6205,-1.9298,0;1.3003,-2.7539,0;.4343,-2.7535,0;5.4773,-5.6823,0;

Duplicates DB11703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.sdf

Formula	C₂₆H₂₃N₇O₂
MW	465.51
InChIKey	WDENQIQQYWYTPO-PUPUGPOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.9047
PSA	118.51
MR	136.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.07277
PM7_Total_Energy_ev	-5395.68208
PM7_Electronic_Energy_ev	-47951.08391
PM7_Dipole_Debye	2.49957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	473.81
PM7_COSMO_Volue_cubic_ang	539.77
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.818657848034705
OPENEYE_Name	4-[8-amino-3-[(2~{S})-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(2-pyridyl)benzamide
SMILES	C(#CC)C(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5
Canonical_SMILES	CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
InChI	1/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/f/h30H,27H2
InChI_3D	1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
AuxInfo	1/1/N:26,2,3,4,22,1,23,9,5,6,7,8,10,17,24,18,11,12,25,15,20,13,14,19,16,21,32,27,29,33,28,31,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;s5d6;s7d8;s11;d13;d9;;;d17;s14;s1;s12;;s22;s22;s16s23;s2;d10s15;s13d16;s17d19;s14s16s18;s20s24s25;s19;s15s21;d20;d21;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s32;s32;s33;/rC:5.2409,-1.1634,0;6.1928,-1.47,0;6.7446,-8.1621,0;6.0798,-8.9092,0;4.2133,-3.1879,0;2.5632,-3.724,0;4.5238,-4.1439,0;2.8737,-4.68,0;6.4356,-7.2111,0;5.0959,-8.703,0;3.2345,-2.9828,0;3.8557,-4.8948,0;2.6938,-1.3184,0;1.736,-1.0071,0;5.4517,-7.0049,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;4.2891,-.8568,0;4.1646,-5.8459,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0028,1.262,0;7.1446,-1.7765,0;4.7769,-7.7499,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;3.9208,.854,0;.8674,-2.5037,0;5.1428,-6.0538,0;3.5476,-1.5278,0;3.4955,-6.589,0;7.234,-8.2647,0;6.2363,-9.384,0;4.5473,-2.8159,0;2.0742,-3.6193,0;5.0132,-4.2465,0;2.5381,-5.0506,0;6.7696,-6.839,0;4.7635,-9.0766,0;-.4337,.2487,0;.868,1.0079,0;3.9337,2.9427,0;4.5452,2.6703,0;2.6089,2.2583,0;3.0565,2.7552,0;4.9913,1.8945,0;4.9224,1.2297,0;2.5138,1.3663,0;7.2979,-1.3006,0;6.9913,-2.2525,0;7.6205,-1.9298,0;1.3003,-2.7539,0;.4343,-2.7535,0;5.4773,-5.6823,0;
Duplicates	DB11703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11703.sdf