CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28950_t0 (8510)

Formula C₇H₅N₅O₈

MW 287.15

InChIKey AGUIVNYEYSCPNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.94

logP 2.6975

PSA 201.88

MR 64.091

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.69667

PM7_Total_Energy_ev -4207.25471

PM7_Electronic_Energy_ev -25677.18338

PM7_Dipole_Debye 3.57356

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.211

PM7_LUMO_Energy_ev -3.07

PM7_COSMO_Area_square_ang 250.53

PM7_COSMO_Volue_cubic_ang 278.85

PM7_Electron_Affinity_ev 3.07

PM7_Ionization_Energy_ev 11.211

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -7.1405

PM7_Electronigativity_ev 7.1405

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 6.262957898292593

OPENEYE_Name ~{N}-methyl-~{N}-(2,4,6-trinitrophenyl)nitramide

SMILES c1c(cc(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CN(c1c(cc(cc1[N](=O)O)[N](=O)O)[N](=O)O)[N](=O)O

InChI 1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3

InChI_3D 1S/C7H9N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/0/N:7,1,2,4,5,6,3,8,9,10,11,12,13,17,14,18,15,19,16,20/E:(2,3)(5,6)(10,11)(13,14)(15,16,17,18)(19,20)/CRV:9.5,10.5,11.5,12.5/rA:25nCCCCCCCNN+N+N+N+O-O-O-O-OOOOHHHHH/rB:;;d1s2;s1d3;d2s3;;s3s7;s4;s5;s6;s8;s9;s10;s11;s12;d9;d10;d11;d12;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3886,3.3732,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.2502,1.8707,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;4.1177,2.3681,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;3.2472,.8707,0;0,-.5,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;

Duplicates ChEBI28950_t0;ChEBI28950_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.sdf

Formula	C₇H₅N₅O₈
MW	287.15
InChIKey	AGUIVNYEYSCPNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.94
logP	2.6975
PSA	201.88
MR	64.091
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.69667
PM7_Total_Energy_ev	-4207.25471
PM7_Electronic_Energy_ev	-25677.18338
PM7_Dipole_Debye	3.57356
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.211
PM7_LUMO_Energy_ev	-3.07
PM7_COSMO_Area_square_ang	250.53
PM7_COSMO_Volue_cubic_ang	278.85
PM7_Electron_Affinity_ev	3.07
PM7_Ionization_Energy_ev	11.211
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-7.1405
PM7_Electronigativity_ev	7.1405
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	6.262957898292593
OPENEYE_Name	~{N}-methyl-~{N}-(2,4,6-trinitrophenyl)nitramide
SMILES	c1c(cc(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CN(c1c(cc(cc1[N](=O)O)[N](=O)O)[N](=O)O)[N](=O)O
InChI	1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
InChI_3D	1S/C7H9N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/0/N:7,1,2,4,5,6,3,8,9,10,11,12,13,17,14,18,15,19,16,20/E:(2,3)(5,6)(10,11)(13,14)(15,16,17,18)(19,20)/CRV:9.5,10.5,11.5,12.5/rA:25nCCCCCCCNN+N+N+N+O-O-O-O-OOOOHHHHH/rB:;;d1s2;s1d3;d2s3;;s3s7;s4;s5;s6;s8;s9;s10;s11;s12;d9;d10;d11;d12;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3886,3.3732,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.2502,1.8707,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;4.1177,2.3681,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;3.2472,.8707,0;0,-.5,0;-1.3012,1.7514,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;
Duplicates	ChEBI28950_t0;ChEBI28950_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28950_t0.sdf