CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38052_p0_t0 (12233)

Formula C₆H₃N₇O₃

MW 221.14

InChIKey PBKYCCOBOHDCIT-PWGQLVACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -2.6576

PSA 141.66

MR 50.1501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.54064

PM7_Total_Energy_ev -2965.90292

PM7_Electronic_Energy_ev -16487.73245

PM7_Dipole_Debye 0.00311

PM7_Point_Group C3h

PM7_HOMO_Energy_ev -11.408

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 198.38

PM7_COSMO_Volue_cubic_ang 201.24

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 11.408

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -6.6845

PM7_Electronigativity_ev 6.6845

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 4.729812665396422

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

SMILES C12=NC(=O)NC3=NC(=O)NC(=NC(=O)N1)N23

Canonical_SMILES O=c1nc2[nH]c(=O)nc3n2c([nH]1)nc(=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)/f/h7,10-11H

InChI_3D 1S/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)

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:1,3,2,5,4,6,10,7,9,11,12,8,13,15,14,16/E:(1,2,3)(4,5,6)(7,10,11)(8,9,12)(14,15,16)/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s6;d3s5;s1s5;s2s4;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;/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;

Duplicates ChEBI38052_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.sdf

Formula	C₆H₃N₇O₃
MW	221.14
InChIKey	PBKYCCOBOHDCIT-PWGQLVACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-2.6576
PSA	141.66
MR	50.1501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.54064
PM7_Total_Energy_ev	-2965.90292
PM7_Electronic_Energy_ev	-16487.73245
PM7_Dipole_Debye	0.00311
PM7_Point_Group	C3h
PM7_HOMO_Energy_ev	-11.408
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	198.38
PM7_COSMO_Volue_cubic_ang	201.24
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	11.408
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-6.6845
PM7_Electronigativity_ev	6.6845
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	4.729812665396422
OPENEYE_Name	2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1,5,9-triene-3,7,11-trione
SMILES	C12=NC(=O)NC3=NC(=O)NC(=NC(=O)N1)N23
Canonical_SMILES	O=c1nc2[nH]c(=O)nc3n2c([nH]1)nc(=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)/f/h7,10-11H
InChI_3D	1S/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)
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:1,3,2,5,4,6,10,7,9,11,12,8,13,15,14,16/E:(1,2,3)(4,5,6)(7,10,11)(8,9,12)(14,15,16)/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s6;d3s5;s1s5;s2s4;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;/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;
Duplicates	ChEBI38052_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38052_p0_t0.sdf