CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194095_s0_p7_t0 (2536667)

Formula C₅H₈N₈

MW 180.17

InChIKey PECPZLVXBPEOBV-BBLOXBAENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.1261

PSA 122.94

MR 46.1062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 564.03548

PM7_Total_Energy_ev -2190.10405

PM7_Electronic_Energy_ev -12024.09178

PM7_Dipole_Debye 6.5866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -18.019

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 195.39

PM7_COSMO_Volue_cubic_ang 191.98

PM7_Electron_Affinity_ev 6.372

PM7_Ionization_Energy_ev -7.016

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -9.818

PM7_Electronigativity_ev 9.818

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 13.73904275940707

OPENEYE_Name [amino-(1~{H}-imidazo[1,2-b][1,2,4,5]tetrazin-5-ium-3-ylamino)methylene]ammonium

SMILES c1c[n+]-2nc(n[nH]c2n1)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1n[nH]c2n(n1)ccn2

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+2/fC5H8N8/h9,11H,6-7H2/q+2

InChI_3D 1S/C5H8N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,6-7H2,(H,8,11)(H,9,10,12)

AuxInfo 1/5/N:1,2,5,4,3,10,12,7,13,8,6,9,11/E:(6,7)/F:m/E:m/rA:21nCCCCCNNNNN+N+NNHHHHHHHH/rB:d1;;;;s3;s1d3;d4s6;s4;d5;s2s3d9;s5;s4s5;s1;s2;s10;s12;s12;s13;s6;s10;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;-.8704,1.4975,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;.868,.5079,0;-.0058,2,0;1.736,0,0;-1.7379,1.995,0;-.8675,.4975,0;3.7858,-.5036,0;2.8483,.7865,0;.4279,1.7513,0;-1.7393,2.4949,0;-2.1701,1.7437,0;-1.2998,.2462,0;.8677,-2.0037,0;-.0073,2.5,0;

Duplicates CHEMBL5194095_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.sdf

Formula	C₅H₈N₈
MW	180.17
InChIKey	PECPZLVXBPEOBV-BBLOXBAENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.1261
PSA	122.94
MR	46.1062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	564.03548
PM7_Total_Energy_ev	-2190.10405
PM7_Electronic_Energy_ev	-12024.09178
PM7_Dipole_Debye	6.5866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-18.019
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	195.39
PM7_COSMO_Volue_cubic_ang	191.98
PM7_Electron_Affinity_ev	6.372
PM7_Ionization_Energy_ev	-7.016
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-9.818
PM7_Electronigativity_ev	9.818
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	13.73904275940707
OPENEYE_Name	[amino-(1~{H}-imidazo[1,2-b][1,2,4,5]tetrazin-5-ium-3-ylamino)methylene]ammonium
SMILES	c1c[n+]-2nc(n[nH]c2n1)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1n[nH]c2n(n1)ccn2
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+2/fC5H8N8/h9,11H,6-7H2/q+2
InChI_3D	1S/C5H8N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,6-7H2,(H,8,11)(H,9,10,12)
AuxInfo	1/5/N:1,2,5,4,3,10,12,7,13,8,6,9,11/E:(6,7)/F:m/E:m/rA:21nCCCCCNNNNN+N+NNHHHHHHHH/rB:d1;;;;s3;s1d3;d4s6;s4;d5;s2s3d9;s5;s4s5;s1;s2;s10;s12;s12;s13;s6;s10;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;-.8704,1.4975,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;.868,.5079,0;-.0058,2,0;1.736,0,0;-1.7379,1.995,0;-.8675,.4975,0;3.7858,-.5036,0;2.8483,.7865,0;.4279,1.7513,0;-1.7393,2.4949,0;-2.1701,1.7437,0;-1.2998,.2462,0;.8677,-2.0037,0;-.0073,2.5,0;
Duplicates	CHEMBL5194095_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p7_t0.sdf