CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189317_p7 (103565)

Formula C₄H₉N₆O₂

MW 173.15

InChIKey FUWPWPSBUSDJRK-VRWIMVDKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.15

logP -0.5396

PSA 110.9

MR 59.5549

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.13883

PM7_Total_Energy_ev -2311.05348

PM7_Electronic_Energy_ev -12366.18428

PM7_Dipole_Debye 9.35354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.504

PM7_LUMO_Energy_ev -6.131

PM7_COSMO_Area_square_ang 177.88

PM7_COSMO_Volue_cubic_ang 179.38

PM7_Electron_Affinity_ev 6.131

PM7_Ionization_Energy_ev 13.504

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -9.8175

PM7_Electronigativity_ev 9.8175

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 13.07246795741218

OPENEYE_Name (4~{a}~{R},8~{a}~{R})-1,2,4,4~{a},5,7,8,8~{a}-octahydro-[1,2,4]triazino[5,6-e][1,2,4]triazin-8-ium-3,6-dione

SMILES C1(=O)NC2C(NN1)[NH2+]NC(=O)N2

Canonical_SMILES O=C1NN[C@H]2[C@H](N1)NC(=O)N[NH2+]2

InChI 1/C4H8N6O2/c11-3-5-1-2(7-9-3)8-10-4(12)6-1/h1-2,7-8H,(H2,5,9,11)(H2,6,10,12)/p+1/fC4H9N6O2/h5-7,9-10H/q+1

InChI_3D 1S/C4H8N6O2/c11-3-5-1-2(7-9-3)8-10-4(12)6-1/h1-2,7-8H,(H2,5,9,11)(H2,6,10,12)/p+1/t1-,2-

AuxInfo 1/1/N:3,4,1,2,5,6,9,10,7,8,11,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:3,4,2,1,6,5,10,9,8,7,12,11/rA:21cCCCCNNNNNN+OOHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1;s2;s4s7;s4s8;d1;d2;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;2.6012,1.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;1.7366,-.5,0;1.3022,.7567,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;

Duplicates ChEBI189317_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.sdf

Formula	C₄H₉N₆O₂
MW	173.15
InChIKey	FUWPWPSBUSDJRK-VRWIMVDKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.15
logP	-0.5396
PSA	110.9
MR	59.5549
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.13883
PM7_Total_Energy_ev	-2311.05348
PM7_Electronic_Energy_ev	-12366.18428
PM7_Dipole_Debye	9.35354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.504
PM7_LUMO_Energy_ev	-6.131
PM7_COSMO_Area_square_ang	177.88
PM7_COSMO_Volue_cubic_ang	179.38
PM7_Electron_Affinity_ev	6.131
PM7_Ionization_Energy_ev	13.504
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-9.8175
PM7_Electronigativity_ev	9.8175
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	13.07246795741218
OPENEYE_Name	(4~{a}~{R},8~{a}~{R})-1,2,4,4~{a},5,7,8,8~{a}-octahydro-[1,2,4]triazino[5,6-e][1,2,4]triazin-8-ium-3,6-dione
SMILES	C1(=O)NC2C(NN1)[NH2+]NC(=O)N2
Canonical_SMILES	O=C1NN[C@H]2[C@H](N1)NC(=O)N[NH2+]2
InChI	1/C4H8N6O2/c11-3-5-1-2(7-9-3)8-10-4(12)6-1/h1-2,7-8H,(H2,5,9,11)(H2,6,10,12)/p+1/fC4H9N6O2/h5-7,9-10H/q+1
InChI_3D	1S/C4H8N6O2/c11-3-5-1-2(7-9-3)8-10-4(12)6-1/h1-2,7-8H,(H2,5,9,11)(H2,6,10,12)/p+1/t1-,2-
AuxInfo	1/1/N:3,4,1,2,5,6,9,10,7,8,11,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:3,4,2,1,6,5,10,9,8,7,12,11/rA:21cCCCCNNNNNN+OOHHHHHHHHH/rB:;;s3;s1s3;s2s3;s1;s2;s4s7;s4s8;d1;d2;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;2.6012,1.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;1.7366,-.5,0;1.3022,.7567,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;.8679,2.0135,0;2.2783,1.8942,0;2.922,1.8959,0;
Duplicates	ChEBI189317_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p7.sdf