CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08331 (7919)

Formula C₁₈H₁₇N₇

MW 331.38

InChIKey JHMXUERQMCJRHG-XQMOJJHTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 4.5826

PSA 93.45

MR 99.3645

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.11949

PM7_Total_Energy_ev -3741.28337

PM7_Electronic_Energy_ev -26969.63662

PM7_Dipole_Debye 7.01878

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.529

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 361.41

PM7_COSMO_Volue_cubic_ang 384.94

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 7.529

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -3.8225

PM7_Electronigativity_ev 3.8225

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 1.9710651895319033

OPENEYE_Name ~{N}4-(1~{H}-imidazol-2-yl)-~{N}1-[4-(1~{H}-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

SMILES c1cc(ccc1Nc2ccc(cc2)Nc3ncc[nH]3)Nc4ncc[nH]4

Canonical_SMILES c1cnc([nH]1)Nc1ccc(cc1)Nc1ccc(cc1)Nc1ncc[nH]1

InChI 1/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)/f/h19,21,24-25H

InChI_3D 1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,21,20,22,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,9,12,10,13,14,15,16,17,18,21,19,22,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,21)(20,22)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;s1d2;s3d4;s5d6;s7d8;;;s9d17;s10d18;s11s17;s12s18;s13s14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;/rC:3.5485,-1.0682,0;4.7111,.2196,0;6.9558,-.6441,0;7.4898,-2.2949,0;2.8023,-.3946,0;3.965,.8932,0;7.9123,-.3348,0;8.4462,-1.9855,0;;9.6552,1.8948,0;-.3065,.9519,0;10.6328,1.6843,0;4.4991,-.7577,0;6.7495,-1.6226,0;3.0068,.5895,0;8.6623,-1.0039,0;1.3131,.9519,0;9.823,.2817,0;1.0014,0,0;9.1545,1.0276,0;.5007,1.5426,0;10.7407,.6899,0;5.798,-1.9304,0;2.2646,1.2597,0;9.6138,-.6962,0;3.4446,-1.5573,0;5.1871,.3728,0;6.5842,-.3096,0;7.3845,-2.7837,0;2.3271,-.5499,0;4.071,1.3819,0;8.0154,.1545,0;8.8164,-2.3217,0;-.2944,-.4041,0;9.4524,2.3519,0;-.7821,1.1062,0;11.0042,2.019,0;.4999,2.0426,0;11.1741,.4406,0;5.6934,-2.4193,0;2.3692,1.7486,0;9.9849,-1.0312,0;

Duplicates DB08331

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.sdf

Formula	C₁₈H₁₇N₇
MW	331.38
InChIKey	JHMXUERQMCJRHG-XQMOJJHTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	4.5826
PSA	93.45
MR	99.3645
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.11949
PM7_Total_Energy_ev	-3741.28337
PM7_Electronic_Energy_ev	-26969.63662
PM7_Dipole_Debye	7.01878
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.529
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	361.41
PM7_COSMO_Volue_cubic_ang	384.94
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	7.529
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-3.8225
PM7_Electronigativity_ev	3.8225
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	1.9710651895319033
OPENEYE_Name	~{N}4-(1~{H}-imidazol-2-yl)-~{N}1-[4-(1~{H}-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
SMILES	c1cc(ccc1Nc2ccc(cc2)Nc3ncc[nH]3)Nc4ncc[nH]4
Canonical_SMILES	c1cnc([nH]1)Nc1ccc(cc1)Nc1ccc(cc1)Nc1ncc[nH]1
InChI	1/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)/f/h19,21,24-25H
InChI_3D	1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,21,20,22,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,7,8,11,9,12,10,13,14,15,16,17,18,21,19,22,20,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,21)(20,22)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;s1d2;s3d4;s5d6;s7d8;;;s9d17;s10d18;s11s17;s12s18;s13s14;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;/rC:3.5485,-1.0682,0;4.7111,.2196,0;6.9558,-.6441,0;7.4898,-2.2949,0;2.8023,-.3946,0;3.965,.8932,0;7.9123,-.3348,0;8.4462,-1.9855,0;;9.6552,1.8948,0;-.3065,.9519,0;10.6328,1.6843,0;4.4991,-.7577,0;6.7495,-1.6226,0;3.0068,.5895,0;8.6623,-1.0039,0;1.3131,.9519,0;9.823,.2817,0;1.0014,0,0;9.1545,1.0276,0;.5007,1.5426,0;10.7407,.6899,0;5.798,-1.9304,0;2.2646,1.2597,0;9.6138,-.6962,0;3.4446,-1.5573,0;5.1871,.3728,0;6.5842,-.3096,0;7.3845,-2.7837,0;2.3271,-.5499,0;4.071,1.3819,0;8.0154,.1545,0;8.8164,-2.3217,0;-.2944,-.4041,0;9.4524,2.3519,0;-.7821,1.1062,0;11.0042,2.019,0;.4999,2.0426,0;11.1741,.4406,0;5.6934,-2.4193,0;2.3692,1.7486,0;9.9849,-1.0312,0;
Duplicates	DB08331
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08331.sdf