CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38053_p7 (12236)

Formula C₆H₉N₇

MW 179.18

InChIKey DKZXTOPFCDDGGX-GOCOLCLPNA-T

Entry_Date 2023-11-01

Net_Charge 6

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.83

logP 0.7477

PSA 99.15

MR 47.4492

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2551.8216

PM7_Total_Energy_ev -2053.78794

PM7_Electronic_Energy_ev -12579.97365

PM7_Dipole_Debye 0.00171

PM7_Point_Group C3h

PM7_HOMO_Energy_ev -37.198

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 185.53

PM7_COSMO_Volue_cubic_ang 187.08

PM7_Electron_Affinity_ev 2.395

PM7_Ionization_Energy_ev -8.635

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -6.347

PM7_Electronigativity_ev 6.347

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 4.665247133757962

OPENEYE_Name 13-aza-2,4,6,8,10,12-hexazoniatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,6,8,10-hexaene

SMILES C1=[NH+]C2=[NH+]C=[NH+]C3=[NH+]C=[NH+]C(=[NH+]1)N23

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

InChI 1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H/p+6/fC6H9N7/h7-12H/q+6

InChI_3D 1S/C6H9N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3,7-12H

AuxInfo 1/1/N:1,2,3,4,6,5,7,11,10,9,8,12,13/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)/F:m/E:m/rA:22nCCCCCCN+N+N+N+N+N+NHHHHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s2d4;s1d6;s3d5;s4s5s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;3.4805,-.0074,0;1.7576,3.0193,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;.8761,2.5245,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.4326,-.2506,0;3.9121,-.2598,0;1.7631,3.5193,0;.8712,-.9993,0;3.9176,1.2517,0;.4453,2.7783,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.0621,2.7511,0;

Duplicates ChEBI38053_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.sdf

Formula	C₆H₉N₇
MW	179.18
InChIKey	DKZXTOPFCDDGGX-GOCOLCLPNA-T
Entry_Date	2023-11-01
Net_Charge	6
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.83
logP	0.7477
PSA	99.15
MR	47.4492
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2551.8216
PM7_Total_Energy_ev	-2053.78794
PM7_Electronic_Energy_ev	-12579.97365
PM7_Dipole_Debye	0.00171
PM7_Point_Group	C3h
PM7_HOMO_Energy_ev	-37.198
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	185.53
PM7_COSMO_Volue_cubic_ang	187.08
PM7_Electron_Affinity_ev	2.395
PM7_Ionization_Energy_ev	-8.635
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-6.347
PM7_Electronigativity_ev	6.347
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	4.665247133757962
OPENEYE_Name	13-aza-2,4,6,8,10,12-hexazoniatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,6,8,10-hexaene
SMILES	C1=[NH+]C2=[NH+]C=[NH+]C3=[NH+]C=[NH+]C(=[NH+]1)N23
Canonical_SMILES	c1[nH]c2[nH]c[nH]c3n2c([nH]1)[nH]c[nH]3
InChI	1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H/p+6/fC6H9N7/h7-12H/q+6
InChI_3D	1S/C6H9N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3,7-12H
AuxInfo	1/1/N:1,2,3,4,6,5,7,11,10,9,8,12,13/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)/F:m/E:m/rA:22nCCCCCCN+N+N+N+N+N+NHHHHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s2d4;s1d6;s3d5;s4s5s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;3.4805,-.0074,0;1.7576,3.0193,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;.8761,2.5245,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.4326,-.2506,0;3.9121,-.2598,0;1.7631,3.5193,0;.8712,-.9993,0;3.9176,1.2517,0;.4453,2.7783,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.0621,2.7511,0;
Duplicates	ChEBI38053_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p7.sdf