CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30262 (8859)

Formula C₃H₆N₆O₃

MW 174.12

InChIKey FZVSRQPFVSOCAU-XRCGAZDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.02

logP -0.5061

PSA 135.45

MR 35.5116

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.63111

PM7_Total_Energy_ev -2447.20296

PM7_Electronic_Energy_ev -11775.43111

PM7_Dipole_Debye 0.31628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 180.97

PM7_COSMO_Volue_cubic_ang 172.5

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.502386693053852

OPENEYE_Name ~{N}-[4,6-bis(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine

SMILES c1(nc(nc(n1)NO)NO)NO

Canonical_SMILES ONc1nc(NO)nc(n1)NO

InChI 1/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)/f/h7-9H

InChI_3D 1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/F:m/E:m/rA:18nCCCNNNNNNOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s8;s9;s7;s8;s9;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;2.6054,1.4974,0;-.869,.9974,0;.4345,-2.7527,0;3.0348,.2462,0;-2.1658,.2436,0;1.7335,-3.5027,0;3.0392,1.7462,0;

Duplicates ChEBI30262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.sdf

Formula	C₃H₆N₆O₃
MW	174.12
InChIKey	FZVSRQPFVSOCAU-XRCGAZDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.02
logP	-0.5061
PSA	135.45
MR	35.5116
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.63111
PM7_Total_Energy_ev	-2447.20296
PM7_Electronic_Energy_ev	-11775.43111
PM7_Dipole_Debye	0.31628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	180.97
PM7_COSMO_Volue_cubic_ang	172.5
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.502386693053852
OPENEYE_Name	~{N}-[4,6-bis(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
SMILES	c1(nc(nc(n1)NO)NO)NO
Canonical_SMILES	ONc1nc(NO)nc(n1)NO
InChI	1/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)/f/h7-9H
InChI_3D	1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/F:m/E:m/rA:18nCCCNNNNNNOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s8;s9;s7;s8;s9;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.732,-.0051,0;1.7335,-3.0027,0;2.6054,1.4974,0;-.869,.9974,0;.4345,-2.7527,0;3.0348,.2462,0;-2.1658,.2436,0;1.7335,-3.5027,0;3.0392,1.7462,0;
Duplicates	ChEBI30262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30262.sdf