CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186209_s0_p7_t0 (2528039)

Formula C₂₂H₂₄N₈O₂

MW 432.48

InChIKey GIGPVNCTFBGFHP-DDRGHSFKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.7154

PSA 171.32

MR 126.515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 412.35426

PM7_Total_Energy_ev -5089.37656

PM7_Electronic_Energy_ev -39560.97668

PM7_Dipole_Debye 5.26503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.607

PM7_LUMO_Energy_ev -5.431

PM7_COSMO_Area_square_ang 474.26

PM7_COSMO_Volue_cubic_ang 508.09

PM7_Electron_Affinity_ev 5.431

PM7_Ionization_Energy_ev 12.607

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -9.019

PM7_Electronigativity_ev 9.019

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 11.335334587513936

OPENEYE_Name [amino-[(2~{E})-2-[[4-[4-[4-[(~{E})-[[amino(azaniumylidene)methyl]hydrazono]methyl]phenoxy]phenoxy]phenyl]methylene]hydrazino]methylene]ammonium

SMILES c1cc(ccc1C=NNC(=[NH2+])N)Oc2ccc(cc2)Oc3ccc(cc3)C=NNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])N/N=C/c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)/C=N/NC(=[NH2])N

InChI 1/C22H22N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/p+2/fC22H24N8O2/h29-30H,23-26H2/q+2

InChI_3D 1S/C22H24N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14,29-30H,23-26H2/b27-13+,28-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,13,14,15,16,17,18,21,22,23,27,24,28,25,26,29,30,31,32/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)(31,32)/gE:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;d21;d22;w19;w20;s21;s22;s21s25;s22s26;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s24;s27;s27;s28;s28;s29;s30;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6056,9.0285,0;-4.3406,9.0285,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6056,8.0233,0;-4.3406,8.0233,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;;-3.4731,9.526,0;0,2.0104,0;-3.4731,7.5156,0;-.866,4.2604,0;-2.6071,5.2656,0;0,-1,0;-3.4731,10.526,0;1.7321,-3,0;-5.2052,12.526,0;2.5981,-2.5,0;-6.0712,12.026,0;.866,-1.5,0;-4.3391,11.026,0;1.7321,-4,0;-5.2052,13.526,0;.866,-2.5,0;-4.3391,12.026,0;0,3.7604,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.173,9.2791,0;-4.7733,9.2791,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1719,7.7746,0;-4.7744,7.7746,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-.433,-1.25,0;-3.0401,10.776,0;2.5981,-2,0;-6.0712,11.526,0;2.1651,-4.25,0;1.299,-4.25,0;-5.6382,13.776,0;-4.7721,13.776,0;.433,-2.75,0;-3.9061,12.276,0;3.0311,-2.75,0;-6.5042,12.276,0;

Duplicates CHEMBL5186209_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.sdf

Formula	C₂₂H₂₄N₈O₂
MW	432.48
InChIKey	GIGPVNCTFBGFHP-DDRGHSFKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.7154
PSA	171.32
MR	126.515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	412.35426
PM7_Total_Energy_ev	-5089.37656
PM7_Electronic_Energy_ev	-39560.97668
PM7_Dipole_Debye	5.26503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.607
PM7_LUMO_Energy_ev	-5.431
PM7_COSMO_Area_square_ang	474.26
PM7_COSMO_Volue_cubic_ang	508.09
PM7_Electron_Affinity_ev	5.431
PM7_Ionization_Energy_ev	12.607
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-9.019
PM7_Electronigativity_ev	9.019
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	11.335334587513936
OPENEYE_Name	[amino-[(2~{E})-2-[[4-[4-[4-[(~{E})-[[amino(azaniumylidene)methyl]hydrazono]methyl]phenoxy]phenoxy]phenyl]methylene]hydrazino]methylene]ammonium
SMILES	c1cc(ccc1C=NNC(=[NH2+])N)Oc2ccc(cc2)Oc3ccc(cc3)C=NNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])N/N=C/c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)/C=N/NC(=[NH2])N
InChI	1/C22H22N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/p+2/fC22H24N8O2/h29-30H,23-26H2/q+2
InChI_3D	1S/C22H24N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14,29-30H,23-26H2/b27-13+,28-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,13,14,15,16,17,18,21,22,23,27,24,28,25,26,29,30,31,32/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)(31,32)/gE:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;d21;d22;w19;w20;s21;s22;s21s25;s22s26;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s24;s27;s27;s28;s28;s29;s30;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6056,9.0285,0;-4.3406,9.0285,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6056,8.0233,0;-4.3406,8.0233,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;;-3.4731,9.526,0;0,2.0104,0;-3.4731,7.5156,0;-.866,4.2604,0;-2.6071,5.2656,0;0,-1,0;-3.4731,10.526,0;1.7321,-3,0;-5.2052,12.526,0;2.5981,-2.5,0;-6.0712,12.026,0;.866,-1.5,0;-4.3391,11.026,0;1.7321,-4,0;-5.2052,13.526,0;.866,-2.5,0;-4.3391,12.026,0;0,3.7604,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.173,9.2791,0;-4.7733,9.2791,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1719,7.7746,0;-4.7744,7.7746,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-.433,-1.25,0;-3.0401,10.776,0;2.5981,-2,0;-6.0712,11.526,0;2.1651,-4.25,0;1.299,-4.25,0;-5.6382,13.776,0;-4.7721,13.776,0;.433,-2.75,0;-3.9061,12.276,0;3.0311,-2.75,0;-6.5042,12.276,0;
Duplicates	CHEMBL5186209_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p7_t0.sdf