CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38055_p0_t1 (12239)

Formula C₆H₇N₁₀

MW 219.19

InChIKey YSRVJVDFHZYRPA-RUWQSKNHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -0.4842

PSA 163.44

MR 54.5259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.68534

PM7_Total_Energy_ev -2682.71421

PM7_Electronic_Energy_ev -16429.28023

PM7_Dipole_Debye 17.7527

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.622

PM7_LUMO_Energy_ev -5.894

PM7_COSMO_Area_square_ang 212.5

PM7_COSMO_Volue_cubic_ang 215.38

PM7_Electron_Affinity_ev 5.894

PM7_Ionization_Energy_ev 12.622

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -9.258

PM7_Electronigativity_ev 9.258

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 12.739382282996432

OPENEYE_Name 11-imino-2,4,6,10,12,13-hexaza-8-azoniatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,7,9-pentaene-3,7-diamine

SMILES c12nc(=N)nc3n1c(nc(n2)N)NC(=[NH+]3)N

Canonical_SMILES Nc1nc2nc(=N)nc3n2c(n1)[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+1/fC6H7N10/h7,12,14H,8-9H2/q+1

InChI_3D 1S/C6H7N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h10H,(H6,7,8,9,11,12,13,14,15)

AuxInfo 1/1/N:2,5,6,1,3,4,15,11,16,8,9,7,12,10,14,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/F:5,6,2,4,1,3,11,16,15,10,7,14,8,12,9,13/rA:23nCCCCCCNNNNNNNN+NNHHHHHHH/rB:;;;;;d1s5;s1d2;s2d3;d4s5;w5;s3s6;s1s3s4;s4d6;s2;s6;s11;s12;s14;s15;s15;s16;s16;/rC:1.7371,0,0;;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3437,-.5123,0;.8761,2.5245,0;1.7393,1.0052,0;2.6262,2.5061,0;-.8653,-.5013,0;1.7687,4.0192,0;4.7781,-.2647,0;.4453,2.7783,0;3.0621,2.7511,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.2044,4.2644,0;1.3385,4.274,0;

Duplicates ChEBI38055_p0_t1;ChEBI38055_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.sdf

Formula	C₆H₇N₁₀
MW	219.19
InChIKey	YSRVJVDFHZYRPA-RUWQSKNHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-0.4842
PSA	163.44
MR	54.5259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.68534
PM7_Total_Energy_ev	-2682.71421
PM7_Electronic_Energy_ev	-16429.28023
PM7_Dipole_Debye	17.7527
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.622
PM7_LUMO_Energy_ev	-5.894
PM7_COSMO_Area_square_ang	212.5
PM7_COSMO_Volue_cubic_ang	215.38
PM7_Electron_Affinity_ev	5.894
PM7_Ionization_Energy_ev	12.622
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-9.258
PM7_Electronigativity_ev	9.258
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	12.739382282996432
OPENEYE_Name	11-imino-2,4,6,10,12,13-hexaza-8-azoniatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,7,9-pentaene-3,7-diamine
SMILES	c12nc(=N)nc3n1c(nc(n2)N)NC(=[NH+]3)N
Canonical_SMILES	Nc1nc2nc(=N)nc3n2c(n1)[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+1/fC6H7N10/h7,12,14H,8-9H2/q+1
InChI_3D	1S/C6H7N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h10H,(H6,7,8,9,11,12,13,14,15)
AuxInfo	1/1/N:2,5,6,1,3,4,15,11,16,8,9,7,12,10,14,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/F:5,6,2,4,1,3,11,16,15,10,7,14,8,12,9,13/rA:23nCCCCCCNNNNNNNN+NNHHHHHHH/rB:;;;;;d1s5;s1d2;s2d3;d4s5;w5;s3s6;s1s3s4;s4d6;s2;s6;s11;s12;s14;s15;s15;s16;s16;/rC:1.7371,0,0;;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3437,-.5123,0;.8761,2.5245,0;1.7393,1.0052,0;2.6262,2.5061,0;-.8653,-.5013,0;1.7687,4.0192,0;4.7781,-.2647,0;.4453,2.7783,0;3.0621,2.7511,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.2044,4.2644,0;1.3385,4.274,0;
Duplicates	ChEBI38055_p0_t1;ChEBI38055_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38055_p0_t1.sdf