CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38055_p0_t0 (12238)

Formula C₆H₆N₁₀

MW 218.18

InChIKey YSRVJVDFHZYRPA-ZITBCRHMNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP -0.0473

PSA 159.81

MR 54.8862

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.6566

PM7_Total_Energy_ev -2677.85544

PM7_Electronic_Energy_ev -16079.32561

PM7_Dipole_Debye 0.00267

PM7_Point_Group C3h

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 210.03

PM7_COSMO_Volue_cubic_ang 211.08

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 3.3062007042253523

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-3,7,11-triamine

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

Canonical_SMILES Nc1nc2nc(N)nc3n2c(n1)nc(n3)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)/f/h7-9H2

InChI_3D 1S/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)

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:22nCCCCCCNNNNNNNNNNHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;/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;

Duplicates ChEBI38055_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.sdf

Formula	C₆H₆N₁₀
MW	218.18
InChIKey	YSRVJVDFHZYRPA-ZITBCRHMNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	-0.0473
PSA	159.81
MR	54.8862
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.6566
PM7_Total_Energy_ev	-2677.85544
PM7_Electronic_Energy_ev	-16079.32561
PM7_Dipole_Debye	0.00267
PM7_Point_Group	C3h
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	210.03
PM7_COSMO_Volue_cubic_ang	211.08
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	3.3062007042253523
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-3,7,11-triamine
SMILES	C12=NC(=NC3=NC(=NC(=NC(=N1)N)N23)N)N
Canonical_SMILES	Nc1nc2nc(N)nc3n2c(n1)nc(n3)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)/f/h7-9H2
InChI_3D	1S/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)
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:22nCCCCCCNNNNNNNNNNHHHHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;/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;
Duplicates	ChEBI38055_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t0.sdf