CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12740_t0 (10527)

Formula C₁₆H₁₆N₈O

MW 336.36

InChIKey GMYLVKUGJMYTFB-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.6135

PSA 112.58

MR 97.8814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.00348

PM7_Total_Energy_ev -3964.67668

PM7_Electronic_Energy_ev -30063.11311

PM7_Dipole_Debye 6.35309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 338.54

PM7_COSMO_Volue_cubic_ang 381.61

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.3464712501669562

OPENEYE_Name 4-ethyl-6-[2-methyl-6-(4~{H}-1,2,4-triazol-3-yl)-3-pyridyl]-1,2-dihydropyrazino[2,3-b]pyrazin-3-one

SMILES c1cc(nc(c1c2cnc3c(n2)N(C(=O)CN3)CC)C)c4nnc[nH]4

Canonical_SMILES CCN1C(=O)CNc2c1nc(cn2)c1ccc(nc1C)c1[nH]cnn1

InChI 1/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)/f/h18-19H

InChI_3D 1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)

AuxInfo 1/1/N:15,14,16,1,2,3,13,4,8,5,6,7,12,11,9,10,17,23,22,18,19,20,21,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3s5;d5;;s9;s6;;s12;s8;;s15;s3d9;d4;d6s8;s7d10;d11s18;s4s11;s9s13;s10s12s16;d12;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s23;/rC:-1.5143,-1.8772,0;-2.3775,-2.3822,0;0,1.0057,0;-5.6933,-2.7308,0;-1.5143,-.8772,0;-3.2494,-1.8821,0;;-2.3863,-.3771,0;1.7358,1.0057,0;1.7371,0,0;-4.1125,-2.3871,0;3.4748,.0022,0;3.4735,1.0079,0;-2.3861,1.3729,0;2.6036,-2.4989,0;2.6037,-1.4989,0;.8679,1.5135,0;-5.1899,-3.5967,0;-3.2583,-.877,0;.8679,-.4978,0;-4.2083,-3.3829,0;-5.0272,-1.983,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3408,-.4979,0;-1.0806,-2.1259,0;-2.3753,-2.8822,0;-.4337,1.2544,0;-6.1907,-2.6807,0;3.6445,1.4777,0;3.966,.9214,0;-2.8861,1.373,0;-1.8861,1.3729,0;-2.3861,1.8729,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;2.1037,-1.4988,0;3.1037,-1.499,0;-5.1331,-1.4943,0;2.5999,2.0124,0;

Duplicates DB12740_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.sdf

Formula	C₁₆H₁₆N₈O
MW	336.36
InChIKey	GMYLVKUGJMYTFB-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.6135
PSA	112.58
MR	97.8814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.00348
PM7_Total_Energy_ev	-3964.67668
PM7_Electronic_Energy_ev	-30063.11311
PM7_Dipole_Debye	6.35309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	338.54
PM7_COSMO_Volue_cubic_ang	381.61
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.3464712501669562
OPENEYE_Name	4-ethyl-6-[2-methyl-6-(4~{H}-1,2,4-triazol-3-yl)-3-pyridyl]-1,2-dihydropyrazino[2,3-b]pyrazin-3-one
SMILES	c1cc(nc(c1c2cnc3c(n2)N(C(=O)CN3)CC)C)c4nnc[nH]4
Canonical_SMILES	CCN1C(=O)CNc2c1nc(cn2)c1ccc(nc1C)c1[nH]cnn1
InChI	1/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)/f/h18-19H
InChI_3D	1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)
AuxInfo	1/1/N:15,14,16,1,2,3,13,4,8,5,6,7,12,11,9,10,17,23,22,18,19,20,21,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3s5;d5;;s9;s6;;s12;s8;;s15;s3d9;d4;d6s8;s7d10;d11s18;s4s11;s9s13;s10s12s16;d12;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s23;/rC:-1.5143,-1.8772,0;-2.3775,-2.3822,0;0,1.0057,0;-5.6933,-2.7308,0;-1.5143,-.8772,0;-3.2494,-1.8821,0;;-2.3863,-.3771,0;1.7358,1.0057,0;1.7371,0,0;-4.1125,-2.3871,0;3.4748,.0022,0;3.4735,1.0079,0;-2.3861,1.3729,0;2.6036,-2.4989,0;2.6037,-1.4989,0;.8679,1.5135,0;-5.1899,-3.5967,0;-3.2583,-.877,0;.8679,-.4978,0;-4.2083,-3.3829,0;-5.0272,-1.983,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3408,-.4979,0;-1.0806,-2.1259,0;-2.3753,-2.8822,0;-.4337,1.2544,0;-6.1907,-2.6807,0;3.6445,1.4777,0;3.966,.9214,0;-2.8861,1.373,0;-1.8861,1.3729,0;-2.3861,1.8729,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;2.1037,-1.4988,0;3.1037,-1.499,0;-5.1331,-1.4943,0;2.5999,2.0124,0;
Duplicates	DB12740_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t0.sdf