CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04008_m2_t0 (4304)

Formula C₁₇H₁₆N₈

MW 332.37

InChIKey ZVVUPGUJYIVOKE-UGFMENKVNA-P

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 3.6266

PSA 161.44

MR 99.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.92484

PM7_Total_Energy_ev -3788.92055

PM7_Electronic_Energy_ev -27464.81822

PM7_Dipole_Debye 16.63548

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.45

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 356.91

PM7_COSMO_Volue_cubic_ang 379.83

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 7.45

PM7_Energy_Gap_ev 6.605

PM7_Global_Hardness_ev 3.3025

PM7_Global_Softness_ev 0.3028009084027252

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -0.825625

PM7_Electrophilicity_ev 2.6043537093111278

OPENEYE_Name [amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)nc([n-]2)Cc3[n-]c4ccc(cc4n3)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)ccc(c2)C(=[NH2])N

InChI 1/C17H14N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H6-2,18,19,20,21,22,23,24,25)/q-2/p+2/fC17H16N8/h18-21H2/q

InChI_3D 1S/C17H18N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7,18-21H2,(H,22,24)(H,23,25)

AuxInfo 1/2/N:1,2,3,4,5,6,17,7,8,9,10,11,12,13,14,15,16,22,24,23,25,18,19,20,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/F:m/E:m/CRV:22-1,23-1/rA:41nCCCCCCCCCCCCCCCCCN-N-NNNNN+N+HHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s14;s9s13;s10s14;s11d13;s12d14;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;8.5716,-1.0071,0;.868,.5079,0;7.7036,-1.515,0;.868,-1.5037,0;7.7036,.4966,0;0,-1.0058,0;8.5716,-.0013,0;1.736,0,0;6.8356,-1.0071,0;1.736,-1.0071,0;6.8356,0,0;3.2858,-.5036,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,-1.3181,0;2.6938,-1.3184,0;5.8778,.3113,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-.4337,.2487,0;9.0053,-1.2558,0;.868,1.0079,0;7.7036,-2.015,0;.8677,-2.0037,0;7.7039,.9966,0;4.2858,-.0035,0;4.2858,-1.0035,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;9.0022,1.7493,0;9.8682,1.7505,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;10.7363,.2517,0;10.3043,-.4989,0;

Duplicates DB04008_m2_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.sdf

Formula	C₁₇H₁₆N₈
MW	332.37
InChIKey	ZVVUPGUJYIVOKE-UGFMENKVNA-P
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	3.6266
PSA	161.44
MR	99.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.92484
PM7_Total_Energy_ev	-3788.92055
PM7_Electronic_Energy_ev	-27464.81822
PM7_Dipole_Debye	16.63548
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.45
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	356.91
PM7_COSMO_Volue_cubic_ang	379.83
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	7.45
PM7_Energy_Gap_ev	6.605
PM7_Global_Hardness_ev	3.3025
PM7_Global_Softness_ev	0.3028009084027252
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-0.825625
PM7_Electrophilicity_ev	2.6043537093111278
OPENEYE_Name	[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)nc([n-]2)Cc3[n-]c4ccc(cc4n3)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)ccc(c2)C(=[NH2])N
InChI	1/C17H14N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H6-2,18,19,20,21,22,23,24,25)/q-2/p+2/fC17H16N8/h18-21H2/q
InChI_3D	1S/C17H18N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7,18-21H2,(H,22,24)(H,23,25)
AuxInfo	1/2/N:1,2,3,4,5,6,17,7,8,9,10,11,12,13,14,15,16,22,24,23,25,18,19,20,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/F:m/E:m/CRV:22-1,23-1/rA:41nCCCCCCCCCCCCCCCCCN-N-NNNNN+N+HHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s14;s9s13;s10s14;s11d13;s12d14;s15;s16;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;8.5716,-1.0071,0;.868,.5079,0;7.7036,-1.515,0;.868,-1.5037,0;7.7036,.4966,0;0,-1.0058,0;8.5716,-.0013,0;1.736,0,0;6.8356,-1.0071,0;1.736,-1.0071,0;6.8356,0,0;3.2858,-.5036,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,-1.3181,0;2.6938,-1.3184,0;5.8778,.3113,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-.4337,.2487,0;9.0053,-1.2558,0;.868,1.0079,0;7.7036,-2.015,0;.8677,-2.0037,0;7.7039,.9966,0;4.2858,-.0035,0;4.2858,-1.0035,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;9.0022,1.7493,0;9.8682,1.7505,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;10.7363,.2517,0;10.3043,-.4989,0;
Duplicates	DB04008_m2_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04008_m2_t0.sdf