CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12740_t1 (10528)

Formula C₁₆H₁₆N₈O

MW 336.36

InChIKey HLOYSDOIJNFAPV-MPIMZMORNA-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 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.1944

PSA 113.74

MR 99.8524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.96885

PM7_Total_Energy_ev -3963.47087

PM7_Electronic_Energy_ev -30185.38716

PM7_Dipole_Debye 3.88239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 341.37

PM7_COSMO_Volue_cubic_ang 383.19

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.487309347382733

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

SMILES c1cc(nc(c1C2C=Nc3c(n(c(=O)cn3)CC)N2)C)c4[nH]ncn4

Canonical_SMILES CCn1c(=O)cnc2c1N[C@H](C=N2)c1ccc(nc1C)c1[nH]ncn1

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/h4-8,12,22H,3H2,1-2H3,(H,19,20,23)/f/h23H

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/h4-8,12,22H,3H2,1-2H3,(H,19,20,23)/t12-/m1/s1

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:41cCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3s5;d5;;d9;s6;;s12;s8;;s15;d3s9;d4;d6s8;s7s10;s11s18;s4d11;s9d13;s10s12s16;d12;s1;s2;s3;s4;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:-.2996,1.7067,0;.0385,2.6479,0;.0013,-1.0057,0;2.358,5.0429,0;.3421,.9397,0;1.0281,2.8238,0;;1.3318,1.1156,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.3661,3.765,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;1.9734,.3485,0;-2.6056,2.5056,0;-2.6056,1.5056,0;-.8697,-1.5068,0;1.4163,5.384,0;1.6798,2.0585,0;-.8723,.5045,0;.8006,4.5902,0;2.3269,4.0418,0;-2.6056,-1.5057,0;-2.6056,.5056,0;-4.341,.4953,0;-.7918,1.6192,0;-.284,3.03,0;.4343,-1.2558,0;2.7717,5.3236,0;.4925,-.0865,0;-3.9062,-1.2585,0;2.3569,.6693,0;1.5898,.0277,0;2.2942,-.035,0;-3.1056,2.5056,0;-2.1056,2.5056,0;-2.6056,3.0056,0;-2.1056,1.5056,0;-3.1056,1.5056,0;-.8736,1.0045,0;.3008,4.6049,0;

Duplicates DB12740_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.sdf

Formula	C₁₆H₁₆N₈O
MW	336.36
InChIKey	HLOYSDOIJNFAPV-MPIMZMORNA-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	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.1944
PSA	113.74
MR	99.8524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.96885
PM7_Total_Energy_ev	-3963.47087
PM7_Electronic_Energy_ev	-30185.38716
PM7_Dipole_Debye	3.88239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	341.37
PM7_COSMO_Volue_cubic_ang	383.19
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.487309347382733
OPENEYE_Name	(3~{S})-5-ethyl-3-[2-methyl-6-(1~{H}-1,2,4-triazol-5-yl)-3-pyridyl]-3,4-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES	c1cc(nc(c1C2C=Nc3c(n(c(=O)cn3)CC)N2)C)c4[nH]ncn4
Canonical_SMILES	CCn1c(=O)cnc2c1N[C@H](C=N2)c1ccc(nc1C)c1[nH]ncn1
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/h4-8,12,22H,3H2,1-2H3,(H,19,20,23)/f/h23H
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/h4-8,12,22H,3H2,1-2H3,(H,19,20,23)/t12-/m1/s1
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:41cCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3s5;d5;;d9;s6;;s12;s8;;s15;d3s9;d4;d6s8;s7s10;s11s18;s4d11;s9d13;s10s12s16;d12;s1;s2;s3;s4;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:-.2996,1.7067,0;.0385,2.6479,0;.0013,-1.0057,0;2.358,5.0429,0;.3421,.9397,0;1.0281,2.8238,0;;1.3318,1.1156,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.3661,3.765,0;-3.4735,-.0022,0;-3.4735,-1.0079,0;1.9734,.3485,0;-2.6056,2.5056,0;-2.6056,1.5056,0;-.8697,-1.5068,0;1.4163,5.384,0;1.6798,2.0585,0;-.8723,.5045,0;.8006,4.5902,0;2.3269,4.0418,0;-2.6056,-1.5057,0;-2.6056,.5056,0;-4.341,.4953,0;-.7918,1.6192,0;-.284,3.03,0;.4343,-1.2558,0;2.7717,5.3236,0;.4925,-.0865,0;-3.9062,-1.2585,0;2.3569,.6693,0;1.5898,.0277,0;2.2942,-.035,0;-3.1056,2.5056,0;-2.1056,2.5056,0;-2.6056,3.0056,0;-2.1056,1.5056,0;-3.1056,1.5056,0;-.8736,1.0045,0;.3008,4.6049,0;
Duplicates	DB12740_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12740_t1.sdf