CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38052_p7_t0 (12234)

Formula C₆H₆N₇O₃

MW 224.16

InChIKey PBKYCCOBOHDCIT-NZSJHSISNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.33

logP -2.015

PSA 150.36

MR 53.0382

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 773.40453

PM7_Total_Energy_ev -2971.43346

PM7_Electronic_Energy_ev -17548.95582

PM7_Dipole_Debye 0.0013

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -23.539

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 203.4

PM7_COSMO_Volue_cubic_ang 207.87

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev -8.863

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -6.5295

PM7_Electronigativity_ev 6.5295

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 4.810376875775697

OPENEYE_Name 4,8,12,13-tetraza-2,6,10-triazoniatricyclo[7.3.1.0^{5,13}]trideca-1,5,9-triene-3,7,11-trione

SMILES C12=[NH+]C(=O)NC3=[NH+]C(=O)NC(=[NH+]C(=O)N1)N23

Canonical_SMILES O=c1[nH]c2[nH]c(=O)[nH]c3n2c([nH]1)[nH]c(=O)[nH]3

InChI 1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/p+3/fC6H6N7O3/h7-12H/q+3

InChI_3D 1S/C6H6N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h7,10-11H,(H,8,15)(H,9,14)(H,12,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,9,8,12,13,14,15,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:m/E:m/rA:22nCCCCCCN+N+N+NNNNOOOHHHHHH/rB:;;;;;d1s4;d2s6;d3s5;s1s5;s2s4;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;s7;s8;s9;/rC:1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;.8761,2.5245,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.0621,2.7511,0;.8712,-.9993,0;.4453,2.7783,0;3.9176,1.2517,0;

Duplicates ChEBI38052_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.sdf

Formula	C₆H₆N₇O₃
MW	224.16
InChIKey	PBKYCCOBOHDCIT-NZSJHSISNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.33
logP	-2.015
PSA	150.36
MR	53.0382
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	773.40453
PM7_Total_Energy_ev	-2971.43346
PM7_Electronic_Energy_ev	-17548.95582
PM7_Dipole_Debye	0.0013
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-23.539
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	203.4
PM7_COSMO_Volue_cubic_ang	207.87
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	-8.863
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-6.5295
PM7_Electronigativity_ev	6.5295
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	4.810376875775697
OPENEYE_Name	4,8,12,13-tetraza-2,6,10-triazoniatricyclo[7.3.1.0^{5,13}]trideca-1,5,9-triene-3,7,11-trione
SMILES	C12=[NH+]C(=O)NC3=[NH+]C(=O)NC(=[NH+]C(=O)N1)N23
Canonical_SMILES	O=c1[nH]c2[nH]c(=O)[nH]c3n2c([nH]1)[nH]c(=O)[nH]3
InChI	1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/p+3/fC6H6N7O3/h7-12H/q+3
InChI_3D	1S/C6H6N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h7,10-11H,(H,8,15)(H,9,14)(H,12,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,9,8,12,13,14,15,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:m/E:m/rA:22nCCCCCCN+N+N+NNNNOOOHHHHHH/rB:;;;;;d1s4;d2s6;d3s5;s1s5;s2s4;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;s7;s8;s9;/rC:1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;.8761,2.5245,0;3.4848,1.0014,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.0621,2.7511,0;.8712,-.9993,0;.4453,2.7783,0;3.9176,1.2517,0;
Duplicates	ChEBI38052_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p7_t0.sdf