CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01705_p0 (1936)

Formula C₁₇H₁₉N₈

MW 335.39

InChIKey QZKOOEFIMWKZPK-BIWDKPAZNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 2.2095

PSA 163.06

MR 100.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 756.07287

PM7_Total_Energy_ev -3805.37076

PM7_Electronic_Energy_ev -28788.9682

PM7_Dipole_Debye 25.61223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.296

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 361.39

PM7_COSMO_Volue_cubic_ang 385.97

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev -4.659

PM7_Energy_Gap_ev 4.659

PM7_Global_Hardness_ev 2.3295

PM7_Global_Softness_ev 0.42927666881305

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.582375

PM7_Electrophilicity_ev 5.588217696930672

OPENEYE_Name [amino-[2-[[6-[azaniumyl(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+])[NH3+]

Canonical_SMILES NC(=[NH2])c1ccc2c(c1)[nH]c(n2)Cc1[nH]c2c(n1)ccc(c2)C(=[NH2])[NH3+]

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+3/fC17H19N8/h24-25H,18-20H2,21H3/q+3

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)/p+1

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:(18,19)/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+N+N+HHHHHHHHHHHHHHHHHHH/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;s23;s24;s24;s25;s25;s25;/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;10.3036,.0038,0;9.442,-1.4988,0;-.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;-.4381,2.7545,0;10.3022,.5038,0;10.7374,-.245,0;8.942,-1.5002,0;9.942,-1.4973,0;9.4434,-1.9988,0;

Duplicates DB01705_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.sdf

Formula	C₁₇H₁₉N₈
MW	335.39
InChIKey	QZKOOEFIMWKZPK-BIWDKPAZNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	2.2095
PSA	163.06
MR	100.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	756.07287
PM7_Total_Energy_ev	-3805.37076
PM7_Electronic_Energy_ev	-28788.9682
PM7_Dipole_Debye	25.61223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.296
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	361.39
PM7_COSMO_Volue_cubic_ang	385.97
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	-4.659
PM7_Energy_Gap_ev	4.659
PM7_Global_Hardness_ev	2.3295
PM7_Global_Softness_ev	0.42927666881305
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.582375
PM7_Electrophilicity_ev	5.588217696930672
OPENEYE_Name	[amino-[2-[[6-[azaniumyl(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+])[NH3+]
Canonical_SMILES	NC(=[NH2])c1ccc2c(c1)[nH]c(n2)Cc1[nH]c2c(n1)ccc(c2)C(=[NH2])[NH3+]
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+3/fC17H19N8/h24-25H,18-20H2,21H3/q+3
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)/p+1
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:(18,19)/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+N+N+HHHHHHHHHHHHHHHHHHH/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;s23;s24;s24;s25;s25;s25;/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;10.3036,.0038,0;9.442,-1.4988,0;-.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;-.4381,2.7545,0;10.3022,.5038,0;10.7374,-.245,0;8.942,-1.5002,0;9.942,-1.4973,0;9.4434,-1.9988,0;
Duplicates	DB01705_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01705_p0.sdf