CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194095_s0_p0_t0 (2536665)

Formula C₅H₆N₈

MW 178.16

InChIKey VIRCVCRZKJNODI-NQJMPPJGNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -0.0881

PSA 120.77

MR 45.1435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.22932

PM7_Total_Energy_ev -2179.72552

PM7_Electronic_Energy_ev -11538.32966

PM7_Dipole_Debye 7.65617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -2.637

PM7_COSMO_Area_square_ang 190.73

PM7_COSMO_Volue_cubic_ang 186.62

PM7_Electron_Affinity_ev 2.637

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 6.881

PM7_Global_Hardness_ev 3.4405

PM7_Global_Softness_ev 0.29065542799011773

PM7_Chemical_Potential_ev -6.0775

PM7_Electronigativity_ev 6.0775

PM7_Back_Donation_Energy_ev -0.860125

PM7_Electrophilicity_ev 5.367825352419707

OPENEYE_Name 1-(2,4,7-triaza-1-azonia-5-azanidabicyclo[4.3.0]nona-1,3,6,8-tetraen-3-yl)guanidine

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

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

InChI 1/C5H5N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H3-,6,7,9,12)/q-1/p+1/fC5H6N8/h6,9H,7H2/q

InChI_3D 1S/C5H7N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H,8,11)(H4,6,7,9,10,12)

AuxInfo 1/5/N:1,2,5,4,3,10,12,7,13,8,6,9,11/E:(6,7)/F:m/CRV:6-1/rA:19nCCCCCN-NNNNN+NNHHHHHH/rB:d1;;;;s3;s1d3;d4s6;s4;w5;s2s3d9;s5;s4s5;s1;s2;s10;s12;s12;s13;/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;

Duplicates CHEMBL5194095_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.sdf

Formula	C₅H₆N₈
MW	178.16
InChIKey	VIRCVCRZKJNODI-NQJMPPJGNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-0.0881
PSA	120.77
MR	45.1435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.22932
PM7_Total_Energy_ev	-2179.72552
PM7_Electronic_Energy_ev	-11538.32966
PM7_Dipole_Debye	7.65617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-2.637
PM7_COSMO_Area_square_ang	190.73
PM7_COSMO_Volue_cubic_ang	186.62
PM7_Electron_Affinity_ev	2.637
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	6.881
PM7_Global_Hardness_ev	3.4405
PM7_Global_Softness_ev	0.29065542799011773
PM7_Chemical_Potential_ev	-6.0775
PM7_Electronigativity_ev	6.0775
PM7_Back_Donation_Energy_ev	-0.860125
PM7_Electrophilicity_ev	5.367825352419707
OPENEYE_Name	1-(2,4,7-triaza-1-azonia-5-azanidabicyclo[4.3.0]nona-1,3,6,8-tetraen-3-yl)guanidine
SMILES	c1c[n+]-2nc(n[n-]c2n1)NC(=N)N
Canonical_SMILES	NC(=N)Nc1n[nH]c2n(n1)ccn2
InChI	1/C5H5N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H3-,6,7,9,12)/q-1/p+1/fC5H6N8/h6,9H,7H2/q
InChI_3D	1S/C5H7N8/c6-3(7)9-4-10-11-5-8-1-2-13(5)12-4/h1-2H,(H,8,11)(H4,6,7,9,10,12)
AuxInfo	1/5/N:1,2,5,4,3,10,12,7,13,8,6,9,11/E:(6,7)/F:m/CRV:6-1/rA:19nCCCCCN-NNNNN+NNHHHHHH/rB:d1;;;;s3;s1d3;d4s6;s4;w5;s2s3d9;s5;s4s5;s1;s2;s10;s12;s12;s13;/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;
Duplicates	CHEMBL5194095_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194095_s0_p0_t0.sdf