CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17247_p7_t0 (13409)

Formula C₂₂H₂₄N₈

MW 400.49

InChIKey NJSMWLQOCQIOPE-DUYJHZMNNA-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 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 2.4974

PSA 120.54

MR 138.354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 507.37633

PM7_Total_Energy_ev -4498.17794

PM7_Electronic_Energy_ev -38509.78712

PM7_Dipole_Debye 5.17805

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.727

PM7_LUMO_Energy_ev -6.406

PM7_COSMO_Area_square_ang 428.29

PM7_COSMO_Volue_cubic_ang 472.18

PM7_Electron_Affinity_ev 6.406

PM7_Ionization_Energy_ev 12.727

PM7_Energy_Gap_ev 6.321

PM7_Global_Hardness_ev 3.1605

PM7_Global_Softness_ev 0.31640563202024996

PM7_Chemical_Potential_ev -9.5665

PM7_Electronigativity_ev 9.5665

PM7_Back_Donation_Energy_ev -0.790125

PM7_Electrophilicity_ev 14.478393015345674

OPENEYE_Name ~{N}-[(~{E})-[10-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-9-anthryl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1ccc2c(c1)c(c3ccccc3c2C=NNC4=[NH+]CCN4)C=NNC5=[NH+]CCN5

Canonical_SMILES C1C[NH]=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=[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/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/p+2/fC22H24N8/h23-26,29-30H/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/h1-8,13-14,23-26,29-30H,9-12H2/b27-13+,28-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,21,20,22,17,18,9,10,11,12,13,14,15,16,23,27,24,28,25,26,29,30/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:54nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;;;s13;s14;;;s19;s20;d15s19;d16s20;w17;w18;s15s21;s16s22;s15s25;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s23;s24;/rC:6.8142,1.8276,0;7.5612,1.1544,0;3.3229,-2.0474,0;4.0721,-2.722,0;5.8634,1.516,0;7.3575,.1697,0;3.5351,-1.0627,0;5.0333,-2.4118,0;5.6514,.5371,0;6.3993,-.1351,0;4.4886,-.7529,0;5.2377,-1.4275,0;4.7005,.2272,0;6.1964,-1.1172,0;1.3131,.9519,0;9.5864,-1.8297,0;3.9583,.8973,0;6.9411,-1.7846,0;;10.8961,-.873,0;-.3065,.9519,0;11.206,-1.8238,0;1.0014,0,0;9.8947,-.8766,0;3.0068,.5895,0;7.8914,-1.4734,0;.5007,1.5426,0;10.401,-2.4174,0;2.2646,1.2597,0;8.6361,-2.1409,0;6.9176,2.3167,0;8.0364,1.3101,0;2.8472,-2.2013,0;3.9676,-3.2109,0;5.4921,1.8509,0;7.7289,-.165,0;3.164,-.7276,0;5.4054,-2.7459,0;4.0629,1.3862,0;6.8382,-2.2739,0;.0518,-.4973,0;-.4893,-.1031,0;10.8425,-.3759,0;11.385,-.7681,0;-.7634,.7488,0;-.5571,1.3846,0;11.6622,-1.6191,0;11.4582,-2.2555,0;.4999,2.0426,0;10.4035,-2.9174,0;2.3692,1.7486,0;8.5333,-2.6302,0;1.2948,-.4048,0;9.5998,-.4729,0;

Duplicates DB17247_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.sdf

Formula	C₂₂H₂₄N₈
MW	400.49
InChIKey	NJSMWLQOCQIOPE-DUYJHZMNNA-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	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	2.4974
PSA	120.54
MR	138.354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	507.37633
PM7_Total_Energy_ev	-4498.17794
PM7_Electronic_Energy_ev	-38509.78712
PM7_Dipole_Debye	5.17805
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.727
PM7_LUMO_Energy_ev	-6.406
PM7_COSMO_Area_square_ang	428.29
PM7_COSMO_Volue_cubic_ang	472.18
PM7_Electron_Affinity_ev	6.406
PM7_Ionization_Energy_ev	12.727
PM7_Energy_Gap_ev	6.321
PM7_Global_Hardness_ev	3.1605
PM7_Global_Softness_ev	0.31640563202024996
PM7_Chemical_Potential_ev	-9.5665
PM7_Electronigativity_ev	9.5665
PM7_Back_Donation_Energy_ev	-0.790125
PM7_Electrophilicity_ev	14.478393015345674
OPENEYE_Name	~{N}-[(~{E})-[10-[(~{E})-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylhydrazono)methyl]-9-anthryl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1ccc2c(c1)c(c3ccccc3c2C=NNC4=[NH+]CCN4)C=NNC5=[NH+]CCN5
Canonical_SMILES	C1C[NH]=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=[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/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/p+2/fC22H24N8/h23-26,29-30H/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/h1-8,13-14,23-26,29-30H,9-12H2/b27-13+,28-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,21,20,22,17,18,9,10,11,12,13,14,15,16,23,27,24,28,25,26,29,30/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:54nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;d6s9;s7;s8s11;s9d11;s10d12;;;s13;s14;;;s19;s20;d15s19;d16s20;w17;w18;s15s21;s16s22;s15s25;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s23;s24;/rC:6.8142,1.8276,0;7.5612,1.1544,0;3.3229,-2.0474,0;4.0721,-2.722,0;5.8634,1.516,0;7.3575,.1697,0;3.5351,-1.0627,0;5.0333,-2.4118,0;5.6514,.5371,0;6.3993,-.1351,0;4.4886,-.7529,0;5.2377,-1.4275,0;4.7005,.2272,0;6.1964,-1.1172,0;1.3131,.9519,0;9.5864,-1.8297,0;3.9583,.8973,0;6.9411,-1.7846,0;;10.8961,-.873,0;-.3065,.9519,0;11.206,-1.8238,0;1.0014,0,0;9.8947,-.8766,0;3.0068,.5895,0;7.8914,-1.4734,0;.5007,1.5426,0;10.401,-2.4174,0;2.2646,1.2597,0;8.6361,-2.1409,0;6.9176,2.3167,0;8.0364,1.3101,0;2.8472,-2.2013,0;3.9676,-3.2109,0;5.4921,1.8509,0;7.7289,-.165,0;3.164,-.7276,0;5.4054,-2.7459,0;4.0629,1.3862,0;6.8382,-2.2739,0;.0518,-.4973,0;-.4893,-.1031,0;10.8425,-.3759,0;11.385,-.7681,0;-.7634,.7488,0;-.5571,1.3846,0;11.6622,-1.6191,0;11.4582,-2.2555,0;.4999,2.0426,0;10.4035,-2.9174,0;2.3692,1.7486,0;8.5333,-2.6302,0;1.2948,-.4048,0;9.5998,-.4729,0;
Duplicates	DB17247_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17247_p7_t0.sdf