CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12570_t1 (10341)

Formula C₂₁H₂₇N₅O₃

MW 397.48

InChIKey DPONATRXHOVYKC-UHFFFAOYNA-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 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.4385

PSA 101.63

MR 118.141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.05625

PM7_Total_Energy_ev -4759.82441

PM7_Electronic_Energy_ev -41139.8019

PM7_Dipole_Debye 7.1888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 409.87

PM7_COSMO_Volue_cubic_ang 479.84

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.8426079090204186

OPENEYE_Name (3~{S})-3-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-5-(4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-6-one

SMILES c1cc(ncc1C2C=Nc3c(n(c(=O)cn3)C4CCC(CC4)OC)N2)C(C)(C)O

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)n1c(=O)cnc2c1N[C@H](C=N2)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/h4,9-12,14-16,25,28H,5-8H2,1-3H3

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/h4,9-12,14-16,25,28H,5-8H2,1-3H3/t14-,15-,16-/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4s5;s2;;d8;;s10;;;s12;s13;s12s13;s14s15;;;;s7s18s19;s3d7;d4s8;s6s9;s8d11;s9s10s16;d10;s21;s17s20;s1;s2;s3;s4;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s28;/rC:1.5833,1.8194,0;1.9294,2.7576,0;-.0463,2.4154,0;.0013,-1.0057,0;.5987,1.6444,0;;1.2845,3.5286,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;-2.2599,3.194,0;-3.5901,2.08,0;-2.9053,3.9646,0;-4.2355,2.8507,0;-2.6056,2.2556,0;-3.8964,3.7969,0;2.8285,4.8242,0;.9522,5.5166,0;-6.6051,4.2717,0;1.8904,5.1704,0;.2933,3.3615,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6056,-1.5057,0;-2.6056,.5056,0;-4.341,.4953,0;2.2366,6.1086,0;-5.6201,4.0991,0;1.9041,1.4359,0;2.4221,2.843,0;-.5386,2.3279,0;.4343,-1.2558,0;.4925,-.0865,0;-3.9062,-1.2585,0;-1.8276,2.9427,0;-1.9378,3.5764,0;-4.0231,1.83,0;-3.4186,1.6104,0;-2.4716,4.2134,0;-3.074,4.4353,0;-4.6692,3.0994,0;-4.5565,2.4674,0;-2.1134,2.1678,0;-3.8949,4.2969,0;2.6554,4.3551,0;3.0016,5.2933,0;3.2976,4.6511,0;1.1253,5.9857,0;.7791,5.0476,0;.4831,5.6897,0;-6.5187,4.7642,0;-6.6914,3.7792,0;-7.0976,4.3581,0;-.8736,1.0045,0;2.7294,6.1932,0;

Duplicates DB12570_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.sdf

Formula	C₂₁H₂₇N₅O₃
MW	397.48
InChIKey	DPONATRXHOVYKC-UHFFFAOYNA-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	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.4385
PSA	101.63
MR	118.141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.05625
PM7_Total_Energy_ev	-4759.82441
PM7_Electronic_Energy_ev	-41139.8019
PM7_Dipole_Debye	7.1888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	409.87
PM7_COSMO_Volue_cubic_ang	479.84
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.8426079090204186
OPENEYE_Name	(3~{S})-3-[6-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-5-(4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES	c1cc(ncc1C2C=Nc3c(n(c(=O)cn3)C4CCC(CC4)OC)N2)C(C)(C)O
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)n1c(=O)cnc2c1N[C@H](C=N2)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/h4,9-12,14-16,25,28H,5-8H2,1-3H3
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/h4,9-12,14-16,25,28H,5-8H2,1-3H3/t14-,15-,16-/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4s5;s2;;d8;;s10;;;s12;s13;s12s13;s14s15;;;;s7s18s19;s3d7;d4s8;s6s9;s8d11;s9s10s16;d10;s21;s17s20;s1;s2;s3;s4;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s28;/rC:1.5833,1.8194,0;1.9294,2.7576,0;-.0463,2.4154,0;.0013,-1.0057,0;.5987,1.6444,0;;1.2845,3.5286,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;-2.2599,3.194,0;-3.5901,2.08,0;-2.9053,3.9646,0;-4.2355,2.8507,0;-2.6056,2.2556,0;-3.8964,3.7969,0;2.8285,4.8242,0;.9522,5.5166,0;-6.6051,4.2717,0;1.8904,5.1704,0;.2933,3.3615,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6056,-1.5057,0;-2.6056,.5056,0;-4.341,.4953,0;2.2366,6.1086,0;-5.6201,4.0991,0;1.9041,1.4359,0;2.4221,2.843,0;-.5386,2.3279,0;.4343,-1.2558,0;.4925,-.0865,0;-3.9062,-1.2585,0;-1.8276,2.9427,0;-1.9378,3.5764,0;-4.0231,1.83,0;-3.4186,1.6104,0;-2.4716,4.2134,0;-3.074,4.4353,0;-4.6692,3.0994,0;-4.5565,2.4674,0;-2.1134,2.1678,0;-3.8949,4.2969,0;2.6554,4.3551,0;3.0016,5.2933,0;3.2976,4.6511,0;1.1253,5.9857,0;.7791,5.0476,0;.4831,5.6897,0;-6.5187,4.7642,0;-6.6914,3.7792,0;-7.0976,4.3581,0;-.8736,1.0045,0;2.7294,6.1932,0;
Duplicates	DB12570_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12570_t1.sdf