CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48115_t0 (13902)

Formula C₆H₃N₃O₆

MW 213.11

InChIKey OJJRABFYHOHGGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 2.655

PSA 148.98

MR 48.1665

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.92907

PM7_Total_Energy_ev -3097.9716

PM7_Electronic_Energy_ev -15573.63812

PM7_Dipole_Debye 3.81691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.774

PM7_LUMO_Energy_ev -2.976

PM7_COSMO_Area_square_ang 202.12

PM7_COSMO_Volue_cubic_ang 206.36

PM7_Electron_Affinity_ev 2.976

PM7_Ionization_Energy_ev 11.774

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 6.182157876790179

OPENEYE_Name 1,2,4-trinitrobenzene

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)[N](=O)O)[N](=O)O

InChI 1/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H

InChI_3D 1S/C6H6N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(10,11)(12,13)(14,15)/CRV:7.5,8.5,9.5/rA:18nCCCCCCN+N+N+O-O-O-OOOHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;-2.5995,1.4976,0;-.866,3.5104,0;1.7313,-1.0038,0;-1.7379,3.0001,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI48115_t0;ChEBI48115_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.sdf

Formula	C₆H₃N₃O₆
MW	213.11
InChIKey	OJJRABFYHOHGGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	2.655
PSA	148.98
MR	48.1665
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.92907
PM7_Total_Energy_ev	-3097.9716
PM7_Electronic_Energy_ev	-15573.63812
PM7_Dipole_Debye	3.81691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.774
PM7_LUMO_Energy_ev	-2.976
PM7_COSMO_Area_square_ang	202.12
PM7_COSMO_Volue_cubic_ang	206.36
PM7_Electron_Affinity_ev	2.976
PM7_Ionization_Energy_ev	11.774
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	6.182157876790179
OPENEYE_Name	1,2,4-trinitrobenzene
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)[N](=O)O)[N](=O)O
InChI	1/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H
InChI_3D	1S/C6H6N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(10,11)(12,13)(14,15)/CRV:7.5,8.5,9.5/rA:18nCCCCCCN+N+N+O-O-O-OOOHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s7;s8;s9;d7;d8;d9;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;-2.5995,1.4976,0;-.866,3.5104,0;1.7313,-1.0038,0;-1.7379,3.0001,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI48115_t0;ChEBI48115_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48115_t0.sdf