CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01705_p7 (1937)

Formula C₁₇H₁₈N₈

MW 334.38

InChIKey QZKOOEFIMWKZPK-SCHAFITQNA-P

Entry_Date 2023-09-01

Net_Charge 2

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 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.79

logP 3.6266

PSA 161.44

MR 99.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 444.86074

PM7_Total_Energy_ev -3805.57037

PM7_Electronic_Energy_ev -28533.95781

PM7_Dipole_Debye 10.67047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.224

PM7_LUMO_Energy_ev -6.397

PM7_COSMO_Area_square_ang 359.08

PM7_COSMO_Volue_cubic_ang 383.98

PM7_Electron_Affinity_ev 6.397

PM7_Ionization_Energy_ev 14.224

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -10.3105

PM7_Electronigativity_ev 10.3105

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 13.58201229717644

OPENEYE_Name [amino-[2-[[6-[amino(azaniumylidene)methyl]-1~{H}-benzimidazol-2-yl]methyl]-3~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)Cc3nc4ccc(cc4[nH]3)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=[NH2])N

InChI 1/C17H16N8/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,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2/fC17H18N8/h24-25H,18-21H2/q+2

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 1/1/N:1,2,3,4,5,6,17,7,8,9,10,11,12,13,14,15,16,22,23,24,25,18,19,20,21/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)/gE:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNN+N+NHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s14;s9d13;s10d14;s11s13;s12s14;s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s20;s21;s22;s22;s23;s24;s25;s25;s23;s24;/rC:;8.5716,1.0045,0;.868,-.4979,0;7.7036,1.5024,0;.868,1.5137,0;7.7036,-.5092,0;0,1.0058,0;8.5716,-.0013,0;1.736,-.0013,0;6.8356,1.0058,0;1.736,1.0058,0;6.8356,-.0013,0;3.2858,.5022,0;5.2858,.5023,0;-.8675,1.5033,0;9.4391,-.4988,0;4.2858,.5023,0;2.6938,-.3126,0;5.8778,1.3171,0;2.6938,1.3168,0;5.8778,-.3123,0;-1.732,1.0008,0;-.8704,2.5033,0;9.442,-1.4988,0;10.3036,.0038,0;-.4327,-.2506,0;9.0043,1.2551,0;.8677,-.9979,0;7.7039,2.0024,0;.868,2.0137,0;7.7036,-1.0092,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;5.7233,-.7878,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;9.8757,-1.7475,0;10.3022,.5038,0;10.7374,-.245,0;-.4381,2.7545,0;9.0097,-1.75,0;

Duplicates DB01705_p7;DB04008_m2_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.sdf

Formula	C₁₇H₁₈N₈
MW	334.38
InChIKey	QZKOOEFIMWKZPK-SCHAFITQNA-P
Entry_Date	2023-09-01
Net_Charge	2
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	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.79
logP	3.6266
PSA	161.44
MR	99.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	444.86074
PM7_Total_Energy_ev	-3805.57037
PM7_Electronic_Energy_ev	-28533.95781
PM7_Dipole_Debye	10.67047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.224
PM7_LUMO_Energy_ev	-6.397
PM7_COSMO_Area_square_ang	359.08
PM7_COSMO_Volue_cubic_ang	383.98
PM7_Electron_Affinity_ev	6.397
PM7_Ionization_Energy_ev	14.224
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-10.3105
PM7_Electronigativity_ev	10.3105
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	13.58201229717644
OPENEYE_Name	[amino-[2-[[6-[amino(azaniumylidene)methyl]-1~{H}-benzimidazol-2-yl]methyl]-3~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)Cc3nc4ccc(cc4[nH]3)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=[NH2])N
InChI	1/C17H16N8/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,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2/fC17H18N8/h24-25H,18-21H2/q+2
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	1/1/N:1,2,3,4,5,6,17,7,8,9,10,11,12,13,14,15,16,22,23,24,25,18,19,20,21/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)/gE:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNN+N+NHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;s13s14;s9d13;s10d14;s11s13;s12s14;s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s17;s17;s20;s21;s22;s22;s23;s24;s25;s25;s23;s24;/rC:;8.5716,1.0045,0;.868,-.4979,0;7.7036,1.5024,0;.868,1.5137,0;7.7036,-.5092,0;0,1.0058,0;8.5716,-.0013,0;1.736,-.0013,0;6.8356,1.0058,0;1.736,1.0058,0;6.8356,-.0013,0;3.2858,.5022,0;5.2858,.5023,0;-.8675,1.5033,0;9.4391,-.4988,0;4.2858,.5023,0;2.6938,-.3126,0;5.8778,1.3171,0;2.6938,1.3168,0;5.8778,-.3123,0;-1.732,1.0008,0;-.8704,2.5033,0;9.442,-1.4988,0;10.3036,.0038,0;-.4327,-.2506,0;9.0043,1.2551,0;.8677,-.9979,0;7.7039,2.0024,0;.868,2.0137,0;7.7036,-1.0092,0;4.2858,1.0023,0;4.2858,.0023,0;2.8483,1.7923,0;5.7233,-.7878,0;-1.7306,.5008,0;-2.1658,1.2495,0;-1.3041,2.752,0;9.8757,-1.7475,0;10.3022,.5038,0;10.7374,-.245,0;-.4381,2.7545,0;9.0097,-1.75,0;
Duplicates	DB01705_p7;DB04008_m2_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p7.sdf