CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189317_p0 (103564)

Formula C₄H₈N₆O₂

MW 172.15

InChIKey FUWPWPSBUSDJRK-RTIPRJJBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.15

logP -0.7538

PSA 106.32

MR 58.5922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.00442

PM7_Total_Energy_ev -2305.54404

PM7_Electronic_Energy_ev -12079.05007

PM7_Dipole_Debye 2.8252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 175.51

PM7_COSMO_Volue_cubic_ang 176.24

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.6805607846302872

OPENEYE_Name 1,2,4,4~{a},5,7,8,8~{a}-octahydro-[1,2,4]triazino[5,6-e][1,2,4]triazine-3,6-dione

SMILES C1(=O)NC2C(NN1)NNC(=O)N2

Canonical_SMILES O=C1NN[C@@H]2[C@@H](N1)NC(=O)NN2

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)/f/h5-6,9-10H

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)/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:m/E:m/rA:20nCCCCNNNNNNOOHHHHHHHH/rB:;;s3;s1s3;s2s3;s1;s2;s4s7;s4s8;d1;d2;s3;s4;s5;s6;s7;s8;s9;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;2.5999,2.0124,0;

Duplicates ChEBI189317_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.sdf

Formula	C₄H₈N₆O₂
MW	172.15
InChIKey	FUWPWPSBUSDJRK-RTIPRJJBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.15
logP	-0.7538
PSA	106.32
MR	58.5922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.00442
PM7_Total_Energy_ev	-2305.54404
PM7_Electronic_Energy_ev	-12079.05007
PM7_Dipole_Debye	2.8252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	175.51
PM7_COSMO_Volue_cubic_ang	176.24
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.6805607846302872
OPENEYE_Name	1,2,4,4~{a},5,7,8,8~{a}-octahydro-[1,2,4]triazino[5,6-e][1,2,4]triazine-3,6-dione
SMILES	C1(=O)NC2C(NN1)NNC(=O)N2
Canonical_SMILES	O=C1NN[C@@H]2[C@@H](N1)NC(=O)NN2
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)/f/h5-6,9-10H
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)/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:m/E:m/rA:20nCCCCNNNNNNOOHHHHHHHH/rB:;;s3;s1s3;s2s3;s1;s2;s4s7;s4s8;d1;d2;s3;s4;s5;s6;s7;s8;s9;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;2.5999,2.0124,0;
Duplicates	ChEBI189317_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189317_p0.sdf