CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185485_s0_p7_t0 (2527274)

Formula C₂₁H₃₀N₈O₂

MW 426.52

InChIKey ZYPGJZSOHLTRMR-DFIFVVONNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 5

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 3.9

logP 4.7589

PSA 171.32

MR 125.216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.38009

PM7_Total_Energy_ev -5049.06885

PM7_Electronic_Energy_ev -40342.78231

PM7_Dipole_Debye 7.62076

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.819

PM7_LUMO_Energy_ev -5.161

PM7_COSMO_Area_square_ang 485.96

PM7_COSMO_Volue_cubic_ang 522.83

PM7_Electron_Affinity_ev 5.161

PM7_Ionization_Energy_ev 12.819

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -8.99

PM7_Electronigativity_ev 8.99

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 10.553682423609297

OPENEYE_Name [amino-[(2~{E})-2-[1-[4-[3-[4-[(~{E})-~{N}-[[amino(azaniumylidene)methyl]amino]-~{C}-methyl-carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydrazino]methylene]ammonium

SMILES c1cc(ccc1C(=NNC(=[NH2+])N)C)OCCCOc2ccc(cc2)C(=NNC(=[NH2+])N)C

Canonical_SMILES C/C(=NNC(=[NH2])N)/c1ccc(cc1)OCCCOc1ccc(cc1)/C(=N/NC(=[NH2])N)/C

InChI 1/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/p+2/fC21H30N8O2/h28-29H,22-25H2/q+2

InChI_3D 1S/C21H30N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11,28-29H,3,12-13,22-25H2,1-2H3/b26-14+,27-15+

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,13,14,9,10,11,12,15,16,22,26,23,27,24,25,28,29,30,31/E:(1,2)(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)/gE:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s13;s14;;s19;s19;d15;d16;w13;w14;s15;s16;s15s24;s16s25;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-5.2066,3.0027,0;-6.0741,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,3.5053,0;-5.2036,5.0078,0;;-6.0712,3.5052,0;0,2.0104,0;-4.3301,4.5104,0;0,-1,0;-6.9372,3.0052,0;1.7321,-3,0;-9.5353,3.5052,0;-.866,-1.5,0;-6.9372,2.0052,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;2.5981,-2.5,0;-9.5353,4.5052,0;.866,-1.5,0;-7.8032,3.5052,0;1.7321,-4,0;-10.4013,3.0052,0;.866,-2.5,0;-8.6693,3.0052,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,2.5027,0;-6.5075,4.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,3.254,0;-5.205,5.5078,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;-6.4372,2.0052,0;-7.4372,2.0052,0;-6.9372,1.5052,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;2.5981,-2,0;-9.1023,4.7552,0;2.1651,-4.25,0;1.299,-4.25,0;-10.8343,3.2552,0;-10.4013,2.5052,0;.433,-2.75,0;-8.6693,2.5052,0;3.0311,-2.75,0;-9.9683,4.7552,0;

Duplicates CHEMBL5185485_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.sdf

Formula	C₂₁H₃₀N₈O₂
MW	426.52
InChIKey	ZYPGJZSOHLTRMR-DFIFVVONNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	5
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	3.9
logP	4.7589
PSA	171.32
MR	125.216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.38009
PM7_Total_Energy_ev	-5049.06885
PM7_Electronic_Energy_ev	-40342.78231
PM7_Dipole_Debye	7.62076
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.819
PM7_LUMO_Energy_ev	-5.161
PM7_COSMO_Area_square_ang	485.96
PM7_COSMO_Volue_cubic_ang	522.83
PM7_Electron_Affinity_ev	5.161
PM7_Ionization_Energy_ev	12.819
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-8.99
PM7_Electronigativity_ev	8.99
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	10.553682423609297
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[3-[4-[(~{E})-~{N}-[[amino(azaniumylidene)methyl]amino]-~{C}-methyl-carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1cc(ccc1C(=NNC(=[NH2+])N)C)OCCCOc2ccc(cc2)C(=NNC(=[NH2+])N)C
Canonical_SMILES	C/C(=NNC(=[NH2])N)/c1ccc(cc1)OCCCOc1ccc(cc1)/C(=N/NC(=[NH2])N)/C
InChI	1/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/p+2/fC21H30N8O2/h28-29H,22-25H2/q+2
InChI_3D	1S/C21H30N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11,28-29H,3,12-13,22-25H2,1-2H3/b26-14+,27-15+
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,13,14,9,10,11,12,15,16,22,26,23,27,24,25,28,29,30,31/E:(1,2)(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)/gE:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s13;s14;;s19;s19;d15;d16;w13;w14;s15;s16;s15s24;s16s25;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-5.2066,3.0027,0;-6.0741,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,3.5053,0;-5.2036,5.0078,0;;-6.0712,3.5052,0;0,2.0104,0;-4.3301,4.5104,0;0,-1,0;-6.9372,3.0052,0;1.7321,-3,0;-9.5353,3.5052,0;-.866,-1.5,0;-6.9372,2.0052,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;2.5981,-2.5,0;-9.5353,4.5052,0;.866,-1.5,0;-7.8032,3.5052,0;1.7321,-4,0;-10.4013,3.0052,0;.866,-2.5,0;-8.6693,3.0052,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,2.5027,0;-6.5075,4.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,3.254,0;-5.205,5.5078,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;-6.4372,2.0052,0;-7.4372,2.0052,0;-6.9372,1.5052,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;2.5981,-2,0;-9.1023,4.7552,0;2.1651,-4.25,0;1.299,-4.25,0;-10.8343,3.2552,0;-10.4013,2.5052,0;.433,-2.75,0;-8.6693,2.5052,0;3.0311,-2.75,0;-9.9683,4.7552,0;
Duplicates	CHEMBL5185485_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p7_t0.sdf