CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24558_t0 (7458)

Formula C₃H₆N₆O₄

MW 190.12

InChIKey HXLUHUHPTTZBCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -0.4387

PSA 118.24

MR 50.8545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.11946

PM7_Total_Energy_ev -2738.81595

PM7_Electronic_Energy_ev -13953.63739

PM7_Dipole_Debye 4.13881

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 186.5

PM7_COSMO_Volue_cubic_ang 188.79

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -5.853

PM7_Electronigativity_ev 5.853

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 3.8805628681468054

OPENEYE_Name 1-nitro-3,5-dinitroso-1,3,5-triazinane

SMILES C1N(CN(CN1N=O)[N+](=O)[O-])N=O

Canonical_SMILES O=NN1CN(N=O)CN(C1)[N](=O)O

InChI 1/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2

InChI_3D 1S/C3H7N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2,(H,12,13)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:9.5/rA:19nCCCNNNNNN+O-OOOHHHHHH/rB:;;;;s1s2s4;s1s3s5;s2s3;s8;s9;d4;d5;d9;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.8653,-1.5065,0;.8675,1.5077,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6003,-1.5065,0;3.467,-1.0077,0;-.8638,-2.5065,0;.0015,2.0077,0;2.5988,-2.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;

Duplicates ChEBI24558_t0;ChEBI24558_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.sdf

Formula	C₃H₆N₆O₄
MW	190.12
InChIKey	HXLUHUHPTTZBCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-0.4387
PSA	118.24
MR	50.8545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.11946
PM7_Total_Energy_ev	-2738.81595
PM7_Electronic_Energy_ev	-13953.63739
PM7_Dipole_Debye	4.13881
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	186.5
PM7_COSMO_Volue_cubic_ang	188.79
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-5.853
PM7_Electronigativity_ev	5.853
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	3.8805628681468054
OPENEYE_Name	1-nitro-3,5-dinitroso-1,3,5-triazinane
SMILES	C1N(CN(CN1N=O)[N+](=O)[O-])N=O
Canonical_SMILES	O=NN1CN(N=O)CN(C1)[N](=O)O
InChI	1/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2
InChI_3D	1S/C3H7N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2,(H,12,13)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:9.5/rA:19nCCCNNNNNN+O-OOOHHHHHH/rB:;;;;s1s2s4;s1s3s5;s2s3;s8;s9;d4;d5;d9;s1;s1;s2;s2;s3;s3;/rC:;.8675,-1.5027,0;1.735,0,0;-.8653,-1.5065,0;.8675,1.5077,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6003,-1.5065,0;3.467,-1.0077,0;-.8638,-2.5065,0;.0015,2.0077,0;2.5988,-2.5065,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;
Duplicates	ChEBI24558_t0;ChEBI24558_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24558_t0.sdf