CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12570_t0 (10340)

Formula C₂₁H₂₇N₅O₃

MW 397.48

InChIKey UFKLYTOEMRFKAD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.6851

PSA 100.47

MR 116.169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.87196

PM7_Total_Energy_ev -4760.69726

PM7_Electronic_Energy_ev -40766.32156

PM7_Dipole_Debye 2.08241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 408.44

PM7_COSMO_Volue_cubic_ang 475.06

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.001143379928788

OPENEYE_Name 6-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-4-(4-methoxycyclohexyl)-1,2-dihydropyrazino[2,3-b]pyrazin-3-one

SMILES c1cc(ncc1c2cnc3c(n2)N(C(=O)CN3)C4CCC(CC4)OC)C(C)(C)O

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)N1C(=O)CNc2c1nc(cn2)c1ccc(nc1)C(O)(C)C

InChI 1/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-

AuxInfo 1/1/N:18,19,20,1,12,13,14,15,2,3,4,11,5,16,17,6,7,10,8,9,21,22,23,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s2;;s8;;s10;;;s12;s13;s12s13;s14s15;;;;s7s18s19;s3d7;s4d8;s6d9;s8s11;s9s10s16;d10;s21;s17s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s28;/rC:-.8653,-1.5013,0;-1.7285,-2.0063,0;-1.7373,-.0011,0;0,1.0057,0;-.8653,-.5012,0;;-2.6005,-1.5062,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;2.2578,-3.1872,0;3.5881,-2.0735,0;2.9031,-3.958,0;4.2334,-2.8442,0;2.6036,-2.2489,0;3.8942,-3.7904,0;-4.6159,-1.5269,0;-3.6059,-3.2531,0;6.6028,-4.2655,0;-4.1109,-2.39,0;-2.6093,-.5011,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3408,-.4979,0;-4.974,-2.895,0;5.6179,-4.0927,0;-.4316,-1.75,0;-1.7263,-2.5063,0;-1.7372,.4989,0;-.4337,1.2544,0;3.6445,1.4777,0;3.966,.9214,0;1.8256,-2.9359,0;1.9356,-3.5696,0;4.0212,-1.8235,0;3.4167,-1.6038,0;2.4693,-4.2067,0;3.0718,-4.4287,0;4.6671,-3.093,0;4.5545,-2.4609,0;2.1114,-2.1611,0;3.8927,-4.2904,0;-4.1844,-1.2744,0;-5.0475,-1.7794,0;-4.8684,-1.0953,0;-4.0374,-3.5056,0;-3.3533,-3.6846,0;-3.1743,-3.0006,0;6.5164,-4.758,0;6.6892,-3.773,0;7.0953,-4.3519,0;2.5999,2.0124,0;-5.4084,-2.6475,0;

Duplicates DB12570_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.sdf

Formula	C₂₁H₂₇N₅O₃
MW	397.48
InChIKey	UFKLYTOEMRFKAD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.6851
PSA	100.47
MR	116.169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.87196
PM7_Total_Energy_ev	-4760.69726
PM7_Electronic_Energy_ev	-40766.32156
PM7_Dipole_Debye	2.08241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	408.44
PM7_COSMO_Volue_cubic_ang	475.06
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.001143379928788
OPENEYE_Name	6-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-4-(4-methoxycyclohexyl)-1,2-dihydropyrazino[2,3-b]pyrazin-3-one
SMILES	c1cc(ncc1c2cnc3c(n2)N(C(=O)CN3)C4CCC(CC4)OC)C(C)(C)O
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)N1C(=O)CNc2c1nc(cn2)c1ccc(nc1)C(O)(C)C
InChI	1/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H27N5O3/c1-21(2,28)17-9-4-13(10-22-17)16-11-23-19-20(25-16)26(18(27)12-24-19)14-5-7-15(29-3)8-6-14/h4,9-11,14-15,28H,5-8,12H2,1-3H3,(H,23,24)/t14-,15-
AuxInfo	1/1/N:18,19,20,1,12,13,14,15,2,3,4,11,5,16,17,6,7,10,8,9,21,22,23,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s2;;s8;;s10;;;s12;s13;s12s13;s14s15;;;;s7s18s19;s3d7;s4d8;s6d9;s8s11;s9s10s16;d10;s21;s17s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s28;/rC:-.8653,-1.5013,0;-1.7285,-2.0063,0;-1.7373,-.0011,0;0,1.0057,0;-.8653,-.5012,0;;-2.6005,-1.5062,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;2.2578,-3.1872,0;3.5881,-2.0735,0;2.9031,-3.958,0;4.2334,-2.8442,0;2.6036,-2.2489,0;3.8942,-3.7904,0;-4.6159,-1.5269,0;-3.6059,-3.2531,0;6.6028,-4.2655,0;-4.1109,-2.39,0;-2.6093,-.5011,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3408,-.4979,0;-4.974,-2.895,0;5.6179,-4.0927,0;-.4316,-1.75,0;-1.7263,-2.5063,0;-1.7372,.4989,0;-.4337,1.2544,0;3.6445,1.4777,0;3.966,.9214,0;1.8256,-2.9359,0;1.9356,-3.5696,0;4.0212,-1.8235,0;3.4167,-1.6038,0;2.4693,-4.2067,0;3.0718,-4.4287,0;4.6671,-3.093,0;4.5545,-2.4609,0;2.1114,-2.1611,0;3.8927,-4.2904,0;-4.1844,-1.2744,0;-5.0475,-1.7794,0;-4.8684,-1.0953,0;-4.0374,-3.5056,0;-3.3533,-3.6846,0;-3.1743,-3.0006,0;6.5164,-4.758,0;6.6892,-3.773,0;7.0953,-4.3519,0;2.5999,2.0124,0;-5.4084,-2.6475,0;
Duplicates	DB12570_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t0.sdf