CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19075_s0_t0 (7082)

Formula C₃H₈N₄O₄

MW 164.12

InChIKey JMWWDTMNMNLJEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.94

logP -1.8077

PSA 117.42

MR 43.5135

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.53729

PM7_Total_Energy_ev -2397.74523

PM7_Electronic_Energy_ev -11945.19771

PM7_Dipole_Debye 3.9009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 166.81

PM7_COSMO_Volue_cubic_ang 167.16

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 3.1910542546518923

OPENEYE_Name (2~{R},4~{R})-1-nitro-1,3,5-triazinane-2,4-diol

SMILES C1NC(NC(N1[N+](=O)[O-])O)O

Canonical_SMILES O[C@@H]1NCN([C@@H](N1)O)[N](=O)O

InChI 1/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2

InChI_3D 1S/C3H9N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2,(H,10,11)/t2-,3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/CRV:7.5/rA:19cCCCNNNN+O-OOOHHHHHHHH/rB:;;s1s2;s2s3;s1s3;s6;s7;d7;s2;s3;s1;s1;s2;s3;s4;s5;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,1.5077,0;.0015,2.0077,0;1.7335,2.0077,0;1.5095,-2.2694,0;2.0807,.9383,0;-.4922,-.0878,0;-.1729,.4692,0;.5465,-1.886,0;2.2272,-.0878,0;-.4326,-1.2558,0;2.1676,-1.2558,0;1.3381,-2.739,0;2.5735,1.0232,0;

Duplicates ChEBI19075_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.sdf

Formula	C₃H₈N₄O₄
MW	164.12
InChIKey	JMWWDTMNMNLJEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.94
logP	-1.8077
PSA	117.42
MR	43.5135
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.53729
PM7_Total_Energy_ev	-2397.74523
PM7_Electronic_Energy_ev	-11945.19771
PM7_Dipole_Debye	3.9009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	166.81
PM7_COSMO_Volue_cubic_ang	167.16
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	3.1910542546518923
OPENEYE_Name	(2~{R},4~{R})-1-nitro-1,3,5-triazinane-2,4-diol
SMILES	C1NC(NC(N1[N+](=O)[O-])O)O
Canonical_SMILES	O[C@@H]1NCN([C@@H](N1)O)[N](=O)O
InChI	1/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2
InChI_3D	1S/C3H9N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2,(H,10,11)/t2-,3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9/E:(10,11)/CRV:7.5/rA:19cCCCNNNN+O-OOOHHHHHHHH/rB:;;s1s2;s2s3;s1s3;s6;s7;d7;s2;s3;s1;s1;s2;s3;s4;s5;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;1.735,-1.0052,0;.8675,.5077,0;.8675,1.5077,0;.0015,2.0077,0;1.7335,2.0077,0;1.5095,-2.2694,0;2.0807,.9383,0;-.4922,-.0878,0;-.1729,.4692,0;.5465,-1.886,0;2.2272,-.0878,0;-.4326,-1.2558,0;2.1676,-1.2558,0;1.3381,-2.739,0;2.5735,1.0232,0;
Duplicates	ChEBI19075_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19075_s0_t0.sdf