CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38053_p0 (12235)

Formula C₆H₃N₇

MW 173.14

InChIKey DKZXTOPFCDDGGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP -0.5375

PSA 81.75

MR 41.673

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.63059

PM7_Total_Energy_ev -2077.55717

PM7_Electronic_Energy_ev -11055.53539

PM7_Dipole_Debye 0.00089

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev -2.395

PM7_COSMO_Area_square_ang 168.9

PM7_COSMO_Volue_cubic_ang 169.46

PM7_Electron_Affinity_ev 2.395

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -6.347

PM7_Electronigativity_ev 6.347

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 5.0967116649797575

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

SMILES C1=NC2=NC=NC3=NC=NC(=N1)N23

Canonical_SMILES c1nc2ncnc3n2c(n1)ncn3

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

InChI_3D 1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H

AuxInfo 1/0/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)/rA:16nCCCCCCNNNNNNNHHH/rB:;;;;;d1s4;d2s5;d3s6;s2d4;s1d6;s3d5;s4s5s6;s1;s2;s3;/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;

Duplicates ChEBI38053_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.sdf

Formula	C₆H₃N₇
MW	173.14
InChIKey	DKZXTOPFCDDGGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	-0.5375
PSA	81.75
MR	41.673
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.63059
PM7_Total_Energy_ev	-2077.55717
PM7_Electronic_Energy_ev	-11055.53539
PM7_Dipole_Debye	0.00089
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	-2.395
PM7_COSMO_Area_square_ang	168.9
PM7_COSMO_Volue_cubic_ang	169.46
PM7_Electron_Affinity_ev	2.395
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-6.347
PM7_Electronigativity_ev	6.347
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	5.0967116649797575
OPENEYE_Name	2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,6,8,10-hexaene
SMILES	C1=NC2=NC=NC3=NC=NC(=N1)N23
Canonical_SMILES	c1nc2ncnc3n2c(n1)ncn3
InChI	1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H
InChI_3D	1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H
AuxInfo	1/0/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)/rA:16nCCCCCCNNNNNNNHHH/rB:;;;;;d1s4;d2s5;d3s6;s2d4;s1d6;s3d5;s4s5s6;s1;s2;s3;/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;
Duplicates	ChEBI38053_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38053_p0.sdf