CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1026_s0_p7_t0 (248)

Formula C₈H₁₁N₅

MW 177.21

InChIKey SFVWXXJABMSEMR-XBFBDTQTNA-O

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.051

PSA 88.79

MR 59.4785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 556.8563

PM7_Total_Energy_ev -2013.31261

PM7_Electronic_Energy_ev -11216.67804

PM7_Dipole_Debye 5.55228

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.932

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 200.32

PM7_COSMO_Volue_cubic_ang 198.43

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev -6.092

PM7_Energy_Gap_ev 6.092

PM7_Global_Hardness_ev 3.046

PM7_Global_Softness_ev 0.3282994090610637

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -0.7615

PM7_Electrophilicity_ev 3.0069599474720947

OPENEYE_Name [amino-(benzimidazol-3~{a}-ylium-2-ylamino)methylene]ammonium

SMILES C1=CC2=NC(=N[C+]2C=C1)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NC1=N[C@H]2C(=N1)C=CC=C2

InChI 1/C8H8N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H4,9,10,11,13)/q+1/p+1/fC8H9N5/h13H,9-10H2/q+2

InChI_3D 1S/C8H10N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-5H,9-10H2,(H,11,13)

AuxInfo 1/1/N:3,1,4,2,7,5,8,6,10,12,9,11,13/E:(9,10)/F:m/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5+1/rA:22nCCCCCCC+CNN+NNNHHHHHHHHH/rB:d1;s1;d3;s2;;s4s5;;d6s7;d8;d5s6;s8;s6s8;s1;s2;s3;s4;s10;s12;s12;s13;s10;/rC:;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;1.736,0,0;3.2858,-.5036,0;1.736,-1.0071,0;4.7857,.3625,0;2.6938,-1.3184,0;5.7857,.3626,0;2.6938,.311,0;4.2857,1.2285,0;4.2858,-.5035,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;6.0357,.7956,0;4.5357,1.6615,0;3.7857,1.2285,0;4.5358,-.9365,0;6.0358,-.0704,0;

Duplicates ChEBI1026_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.sdf

Formula	C₈H₁₁N₅
MW	177.21
InChIKey	SFVWXXJABMSEMR-XBFBDTQTNA-O
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.051
PSA	88.79
MR	59.4785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	556.8563
PM7_Total_Energy_ev	-2013.31261
PM7_Electronic_Energy_ev	-11216.67804
PM7_Dipole_Debye	5.55228
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.932
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	200.32
PM7_COSMO_Volue_cubic_ang	198.43
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	-6.092
PM7_Energy_Gap_ev	6.092
PM7_Global_Hardness_ev	3.046
PM7_Global_Softness_ev	0.3282994090610637
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-0.7615
PM7_Electrophilicity_ev	3.0069599474720947
OPENEYE_Name	[amino-(benzimidazol-3~{a}-ylium-2-ylamino)methylene]ammonium
SMILES	C1=CC2=NC(=N[C+]2C=C1)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NC1=N[C@H]2C(=N1)C=CC=C2
InChI	1/C8H8N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H4,9,10,11,13)/q+1/p+1/fC8H9N5/h13H,9-10H2/q+2
InChI_3D	1S/C8H10N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-5H,9-10H2,(H,11,13)
AuxInfo	1/1/N:3,1,4,2,7,5,8,6,10,12,9,11,13/E:(9,10)/F:m/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:5+1/rA:22nCCCCCCC+CNN+NNNHHHHHHHHH/rB:d1;s1;d3;s2;;s4s5;;d6s7;d8;d5s6;s8;s6s8;s1;s2;s3;s4;s10;s12;s12;s13;s10;/rC:;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;1.736,0,0;3.2858,-.5036,0;1.736,-1.0071,0;4.7857,.3625,0;2.6938,-1.3184,0;5.7857,.3626,0;2.6938,.311,0;4.2857,1.2285,0;4.2858,-.5035,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;6.0357,.7956,0;4.5357,1.6615,0;3.7857,1.2285,0;4.5358,-.9365,0;6.0358,-.0704,0;
Duplicates	ChEBI1026_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p7_t0.sdf