CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194095_s0_p0_t1 (2536666)

Formula C₅H₇N₈

MW 179.16

InChIKey PECPZLVXBPEOBV-ZHHODXQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP -0.7561

PSA 122.96

MR 44.0955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 312.23564

PM7_Total_Energy_ev -2187.68941

PM7_Electronic_Energy_ev -11801.24584

PM7_Dipole_Debye 3.62301

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.264

PM7_LUMO_Energy_ev -6.372

PM7_COSMO_Area_square_ang 192.23

PM7_COSMO_Volue_cubic_ang 187.38

PM7_Electron_Affinity_ev 6.372

PM7_Ionization_Energy_ev 13.264

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -9.818

PM7_Electronigativity_ev 9.818

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 13.986233894370285

OPENEYE_Name 2-(8~{H}-imidazo[1,2-b][1,2,4,5]tetrazin-5-ium-3-yl)guanidine

SMILES c1c[n+]2c([nH]1)nnc(n2)N=C(N)N

Canonical_SMILES NC(=Nc1nnc2[n+](n1)cc[nH]2)N

InChI 1/C5H6N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H4,6,7,9,12)/p+1/fC5H7N8/h8H,6-7H2/q+1

InChI_3D 1S/C5H6N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H4,6,7,9,12)/p+1

AuxInfo 1/5/N:1,2,5,3,4,12,13,10,9,6,8,7,11/E:(6,7)/F:m/E:m/rA:20nCCCCCNNNNNN+NNHHHHHHH/rB:d1;;;;d3;s3;d4s6;s3d5;s1s4;s2s4d7;s5;s5;s1;s2;s10;s12;s12;s13;s13;/rC:3.2858,-.5036,0;2.6938,.311,0;;1.736,-1.0071,0;-.8704,1.4975,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;-.8675,.4975,0;2.6938,-1.3184,0;1.736,0,0;-1.7379,1.995,0;-.0058,2,0;3.7858,-.5036,0;2.8483,.7865,0;2.8483,-1.7939,0;-2.1701,1.7437,0;-1.7393,2.4949,0;-.0073,2.5,0;.4279,1.7513,0;

Duplicates CHEMBL5194095_s0_p0_t1;CHEMBL5194095_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.sdf

Formula	C₅H₇N₈
MW	179.16
InChIKey	PECPZLVXBPEOBV-ZHHODXQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	-0.7561
PSA	122.96
MR	44.0955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	312.23564
PM7_Total_Energy_ev	-2187.68941
PM7_Electronic_Energy_ev	-11801.24584
PM7_Dipole_Debye	3.62301
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.264
PM7_LUMO_Energy_ev	-6.372
PM7_COSMO_Area_square_ang	192.23
PM7_COSMO_Volue_cubic_ang	187.38
PM7_Electron_Affinity_ev	6.372
PM7_Ionization_Energy_ev	13.264
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-9.818
PM7_Electronigativity_ev	9.818
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	13.986233894370285
OPENEYE_Name	2-(8~{H}-imidazo[1,2-b][1,2,4,5]tetrazin-5-ium-3-yl)guanidine
SMILES	c1c[n+]2c([nH]1)nnc(n2)N=C(N)N
Canonical_SMILES	NC(=Nc1nnc2[n+](n1)cc[nH]2)N
InChI	1/C5H6N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H4,6,7,9,12)/p+1/fC5H7N8/h8H,6-7H2/q+1
InChI_3D	1S/C5H6N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H4,6,7,9,12)/p+1
AuxInfo	1/5/N:1,2,5,3,4,12,13,10,9,6,8,7,11/E:(6,7)/F:m/E:m/rA:20nCCCCCNNNNNN+NNHHHHHHH/rB:d1;;;;d3;s3;d4s6;s3d5;s1s4;s2s4d7;s5;s5;s1;s2;s10;s12;s12;s13;s13;/rC:3.2858,-.5036,0;2.6938,.311,0;;1.736,-1.0071,0;-.8704,1.4975,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;-.8675,.4975,0;2.6938,-1.3184,0;1.736,0,0;-1.7379,1.995,0;-.0058,2,0;3.7858,-.5036,0;2.8483,.7865,0;2.8483,-1.7939,0;-2.1701,1.7437,0;-1.7393,2.4949,0;-.0073,2.5,0;.4279,1.7513,0;
Duplicates	CHEMBL5194095_s0_p0_t1;CHEMBL5194095_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t1.sdf