CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1026_s0_p0_t1 (247)

Formula C₈H₉N₅

MW 175.19

InChIKey JOGVEMXDWXPPRZ-XBFBDTQTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.7115

PSA 100.61

MR 56.9285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 550.22855

PM7_Total_Energy_ev -2013.59625

PM7_Electronic_Energy_ev -11271.87089

PM7_Dipole_Debye 8.7889

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.551

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 199.65

PM7_COSMO_Volue_cubic_ang 197.46

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev -6.134

PM7_Energy_Gap_ev 6.134

PM7_Global_Hardness_ev 3.067

PM7_Global_Softness_ev 0.32605151613955

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -0.76675

PM7_Electrophilicity_ev 2.986371046625367

OPENEYE_Name [amino(azaniumylidene)methyl]-(benzimidazol-2-ylidene)ammonium

SMILES c1ccc2=NC(=[NH+]C(=[NH2+])N)N=c2c1

Canonical_SMILES NC(=[NH2])/[NH]=C/1N=c2c(=N1)cccc2

InChI 1/C8H7N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H3,9,10)/p+2/fC8H9N5/h13H,9-10H2/q+2

InChI_3D 1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,13H,9-10H2

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,12,9,10,13/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:22nCCCCCCCCNNNN+N+HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d5s7;d6s7;s8;d8;d7s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.7857,.3625,0;2.6938,.311,0;2.6938,-1.3184,0;5.7857,.3626,0;4.2857,1.2285,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0357,.7956,0;6.0358,-.0704,0;3.7857,1.2285,0;4.5357,1.6615,0;4.5358,-.9365,0;

Duplicates ChEBI1026_s0_p0_t1;ChEBI1026_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.sdf

Formula	C₈H₉N₅
MW	175.19
InChIKey	JOGVEMXDWXPPRZ-XBFBDTQTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.7115
PSA	100.61
MR	56.9285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	550.22855
PM7_Total_Energy_ev	-2013.59625
PM7_Electronic_Energy_ev	-11271.87089
PM7_Dipole_Debye	8.7889
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.551
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	199.65
PM7_COSMO_Volue_cubic_ang	197.46
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	-6.134
PM7_Energy_Gap_ev	6.134
PM7_Global_Hardness_ev	3.067
PM7_Global_Softness_ev	0.32605151613955
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-0.76675
PM7_Electrophilicity_ev	2.986371046625367
OPENEYE_Name	[amino(azaniumylidene)methyl]-(benzimidazol-2-ylidene)ammonium
SMILES	c1ccc2=NC(=[NH+]C(=[NH2+])N)N=c2c1
Canonical_SMILES	NC(=[NH2])/[NH]=C/1N=c2c(=N1)cccc2
InChI	1/C8H7N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H3,9,10)/p+2/fC8H9N5/h13H,9-10H2/q+2
InChI_3D	1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,13H,9-10H2
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,12,9,10,13/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:22nCCCCCCCCNNNN+N+HHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;d5s7;d6s7;s8;d8;d7s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.7857,.3625,0;2.6938,.311,0;2.6938,-1.3184,0;5.7857,.3626,0;4.2857,1.2285,0;4.2858,-.5035,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0357,.7956,0;6.0358,-.0704,0;3.7857,1.2285,0;4.5357,1.6615,0;4.5358,-.9365,0;
Duplicates	ChEBI1026_s0_p0_t1;ChEBI1026_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1026_s0_p0_t1.sdf