CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18920_t0 (7068)

Formula C₃H₅N₅O₄

MW 175.1

InChIKey VYWPLBFUPOGEQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP -0.9287

PSA 118.16

MR 48.103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.9424

PM7_Total_Energy_ev -2540.4164

PM7_Electronic_Energy_ev -12263.38373

PM7_Dipole_Debye 1.72632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 172.12

PM7_COSMO_Volue_cubic_ang 169.85

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -6.3795

PM7_Electronigativity_ev 6.3795

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 4.421294975556763

OPENEYE_Name 1,3-dinitro-2,4-dihydro-1,3,5-triazine

SMILES C1=NCN(CN1[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)N1CN=CN(C1)[N](=O)O

InChI 1/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2

InChI_3D 1S/C3H7N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2,(H,9,10)(H,11,12)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/CRV:7.5,8.5/rA:17nCCCNNNN+N+O-O-OOHHHHH/rB:;;d1s2;s1s3;s2s3;s5;s6;s7;s8;d7;d8;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI18920_t0;ChEBI18920_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.sdf

Formula	C₃H₅N₅O₄
MW	175.1
InChIKey	VYWPLBFUPOGEQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	-0.9287
PSA	118.16
MR	48.103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.9424
PM7_Total_Energy_ev	-2540.4164
PM7_Electronic_Energy_ev	-12263.38373
PM7_Dipole_Debye	1.72632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	172.12
PM7_COSMO_Volue_cubic_ang	169.85
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-6.3795
PM7_Electronigativity_ev	6.3795
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	4.421294975556763
OPENEYE_Name	1,3-dinitro-2,4-dihydro-1,3,5-triazine
SMILES	C1=NCN(CN1[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)N1CN=CN(C1)[N](=O)O
InChI	1/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2
InChI_3D	1S/C3H7N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2,(H,9,10)(H,11,12)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(9,10)(11,12)/CRV:7.5,8.5/rA:17nCCCNNNN+N+O-O-OOHHHHH/rB:;;d1s2;s1s3;s2s3;s5;s6;s7;s8;d7;d8;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI18920_t0;ChEBI18920_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18920_t0.sdf