CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38055_p7_t0 (12240)

Formula C₆H₁₂N₁₀

MW 224.23

InChIKey YSRVJVDFHZYRPA-WFRVVYIZNA-T

Entry_Date 2023-11-01

Net_Charge 6

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.29

logP 1.2379

PSA 177.21

MR 60.6624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2400.99942

PM7_Total_Energy_ev -2659.96841

PM7_Electronic_Energy_ev -18212.8261

PM7_Dipole_Debye 0.00042

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -33.721

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 222.06

PM7_COSMO_Volue_cubic_ang 225.76

PM7_Electron_Affinity_ev 5.894

PM7_Ionization_Energy_ev -8.124

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -9.258

PM7_Electronigativity_ev 9.258

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 10.550290989660265

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-3,7,11-triamine

SMILES C12=[NH+]C(=[NH+]C3=[NH+]C(=[NH+]C(=[NH+]C(=[NH+]1)N)N23)N)N

Canonical_SMILES Nc1[nH]c2[nH]c(N)[nH]c3n2c([nH]1)[nH]c([nH]3)N

InChI 1/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)/p+6/fC6H12N10/h10-15H,7-9H2/q+6

InChI_3D 1S/C6H12N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h10-15H,7-9H2

AuxInfo 1/1/N:4,5,6,1,3,2,14,15,16,7,11,10,9,8,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/F:m/E:m/rA:28nCCCCCCN+N+N+N+N+N+NNNNHHHHHHHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s7;s8;s9;s10;s11;s12;/rC:1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;;3.4805,-.0074,0;1.7576,3.0193,0;.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;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7781,-.2647,0;4.3409,-1.0123,0;1.3385,4.274,0;2.2044,4.2644,0;.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 ChEBI38055_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.sdf

Formula	C₆H₁₂N₁₀
MW	224.23
InChIKey	YSRVJVDFHZYRPA-WFRVVYIZNA-T
Entry_Date	2023-11-01
Net_Charge	6
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.29
logP	1.2379
PSA	177.21
MR	60.6624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2400.99942
PM7_Total_Energy_ev	-2659.96841
PM7_Electronic_Energy_ev	-18212.8261
PM7_Dipole_Debye	0.00042
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-33.721
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	222.06
PM7_COSMO_Volue_cubic_ang	225.76
PM7_Electron_Affinity_ev	5.894
PM7_Ionization_Energy_ev	-8.124
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-9.258
PM7_Electronigativity_ev	9.258
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	10.550290989660265
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-3,7,11-triamine
SMILES	C12=[NH+]C(=[NH+]C3=[NH+]C(=[NH+]C(=[NH+]C(=[NH+]1)N)N23)N)N
Canonical_SMILES	Nc1[nH]c2[nH]c(N)[nH]c3n2c([nH]1)[nH]c([nH]3)N
InChI	1/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)/p+6/fC6H12N10/h10-15H,7-9H2/q+6
InChI_3D	1S/C6H12N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h10-15H,7-9H2
AuxInfo	1/1/N:4,5,6,1,3,2,14,15,16,7,11,10,9,8,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/F:m/E:m/rA:28nCCCCCCN+N+N+N+N+N+NNNNHHHHHHHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s7;s8;s9;s10;s11;s12;/rC:1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;;3.4805,-.0074,0;1.7576,3.0193,0;.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;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7781,-.2647,0;4.3409,-1.0123,0;1.3385,4.274,0;2.2044,4.2644,0;.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	ChEBI38055_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p7_t0.sdf