CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17247_p0_t1 (13408)

Formula C₂₂H₂₄N₈

MW 400.49

InChIKey OOFOOOMPCMGQAC-OVRYWSHTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.773

PSA 121.2

MR 135.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 556.89794

PM7_Total_Energy_ev -4496.04625

PM7_Electronic_Energy_ev -38735.66079

PM7_Dipole_Debye 10.86977

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.633

PM7_LUMO_Energy_ev -7.205

PM7_COSMO_Area_square_ang 431.72

PM7_COSMO_Volue_cubic_ang 474.8

PM7_Electron_Affinity_ev 7.205

PM7_Ionization_Energy_ev 12.633

PM7_Energy_Gap_ev 5.428

PM7_Global_Hardness_ev 2.714

PM7_Global_Softness_ev 0.36845983787767134

PM7_Chemical_Potential_ev -9.919

PM7_Electronigativity_ev 9.919

PM7_Back_Donation_Energy_ev -0.6785

PM7_Electrophilicity_ev 18.125748157700812

OPENEYE_Name (~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[10-[[(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-ylazo]methyl]-9-anthryl]methyl]diazene

SMILES c1ccc2c(c1)c(c3ccccc3c2CN=NC4=[NH+]CCN4)CN=NC5=[NH+]CCN5

Canonical_SMILES C1C[NH]=C(N1)/N=N/Cc1c2ccccc2c(c2c1cccc2)C/N=N/C1=[NH]CCN1

InChI 1/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8H,9-14H2,(H,23,24)(H,25,26)/p+2/fC22H24N8/h23-26H/q+2

InChI_3D 1S/C22H24N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,23-26H,9-14H2/b29-27+,30-28+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,19,18,20,21,22,9,10,11,12,13,14,15,16,27,29,28,30,25,26,23,24/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;;;;;s17;s18;s13;s14;s15;s16;s21w23;s22w24;s15s17;s16s18;d15s19;d16s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;/rC:4.0476,5.4837,0;5.0041,5.7941,0;5.6578,.5227,0;6.6165,.8342,0;3.842,4.5045,0;5.755,5.1253,0;4.911,1.1988,0;6.8285,1.8218,0;4.5837,3.8314,0;5.5398,4.143,0;5.1195,2.1794,0;6.0783,2.4909,0;4.3767,2.853,0;6.2889,3.4763,0;1.3131,.9519,0;9.3456,5.3885,0;;10.6552,6.3452,0;-.3065,.9519,0;10.9652,5.3944,0;3.4252,2.5453,0;7.2392,3.7875,0;2.2646,1.2597,0;8.3953,5.0773,0;2.4738,2.2375,0;8.1896,4.0987,0;1.0014,0,0;9.6539,6.3415,0;.5007,1.5426,0;10.1601,4.8007,0;3.6756,5.8179,0;5.1068,6.2834,0;5.5531,.0337,0;6.9877,.4992,0;3.3663,4.3503,0;6.2305,5.2796,0;4.4353,1.0449,0;7.3039,1.9769,0;.0518,-.4973,0;-.4893,-.1031,0;10.6016,6.8423,0;11.1441,6.45,0;-.7634,.7488,0;-.5571,1.3846,0;11.4214,5.5991,0;11.2174,4.9626,0;3.5791,2.0695,0;3.2714,3.021,0;7.0836,4.2627,0;7.3948,3.3123,0;1.2948,-.4048,0;9.359,6.7453,0;.4999,2.0426,0;10.1627,4.3008,0;

Duplicates DB17247_p0_t1;DB17247_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.sdf

Formula	C₂₂H₂₄N₈
MW	400.49
InChIKey	OOFOOOMPCMGQAC-OVRYWSHTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.773
PSA	121.2
MR	135.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	556.89794
PM7_Total_Energy_ev	-4496.04625
PM7_Electronic_Energy_ev	-38735.66079
PM7_Dipole_Debye	10.86977
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.633
PM7_LUMO_Energy_ev	-7.205
PM7_COSMO_Area_square_ang	431.72
PM7_COSMO_Volue_cubic_ang	474.8
PM7_Electron_Affinity_ev	7.205
PM7_Ionization_Energy_ev	12.633
PM7_Energy_Gap_ev	5.428
PM7_Global_Hardness_ev	2.714
PM7_Global_Softness_ev	0.36845983787767134
PM7_Chemical_Potential_ev	-9.919
PM7_Electronigativity_ev	9.919
PM7_Back_Donation_Energy_ev	-0.6785
PM7_Electrophilicity_ev	18.125748157700812
OPENEYE_Name	(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-yl-[[10-[[(~{E})-4,5-dihydro-1~{H}-imidazol-3-ium-2-ylazo]methyl]-9-anthryl]methyl]diazene
SMILES	c1ccc2c(c1)c(c3ccccc3c2CN=NC4=[NH+]CCN4)CN=NC5=[NH+]CCN5
Canonical_SMILES	C1C[NH]=C(N1)/N=N/Cc1c2ccccc2c(c2c1cccc2)C/N=N/C1=[NH]CCN1
InChI	1/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8H,9-14H2,(H,23,24)(H,25,26)/p+2/fC22H24N8/h23-26H/q+2
InChI_3D	1S/C22H24N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,23-26H,9-14H2/b29-27+,30-28+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,19,18,20,21,22,9,10,11,12,13,14,15,16,27,29,28,30,25,26,23,24/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;;;;;s17;s18;s13;s14;s15;s16;s21w23;s22w24;s15s17;s16s18;d15s19;d16s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;/rC:4.0476,5.4837,0;5.0041,5.7941,0;5.6578,.5227,0;6.6165,.8342,0;3.842,4.5045,0;5.755,5.1253,0;4.911,1.1988,0;6.8285,1.8218,0;4.5837,3.8314,0;5.5398,4.143,0;5.1195,2.1794,0;6.0783,2.4909,0;4.3767,2.853,0;6.2889,3.4763,0;1.3131,.9519,0;9.3456,5.3885,0;;10.6552,6.3452,0;-.3065,.9519,0;10.9652,5.3944,0;3.4252,2.5453,0;7.2392,3.7875,0;2.2646,1.2597,0;8.3953,5.0773,0;2.4738,2.2375,0;8.1896,4.0987,0;1.0014,0,0;9.6539,6.3415,0;.5007,1.5426,0;10.1601,4.8007,0;3.6756,5.8179,0;5.1068,6.2834,0;5.5531,.0337,0;6.9877,.4992,0;3.3663,4.3503,0;6.2305,5.2796,0;4.4353,1.0449,0;7.3039,1.9769,0;.0518,-.4973,0;-.4893,-.1031,0;10.6016,6.8423,0;11.1441,6.45,0;-.7634,.7488,0;-.5571,1.3846,0;11.4214,5.5991,0;11.2174,4.9626,0;3.5791,2.0695,0;3.2714,3.021,0;7.0836,4.2627,0;7.3948,3.3123,0;1.2948,-.4048,0;9.359,6.7453,0;.4999,2.0426,0;10.1627,4.3008,0;
Duplicates	DB17247_p0_t1;DB17247_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p0_t1.sdf