CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194189_s0_p0 (2536773)

Formula C₁₉H₂₈N₁₂O₂

MW 456.51

InChIKey TZLNYAQQDALBMP-FZCKIVAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 8

HB_Acceptor 0

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.81

logP 4.2481

PSA 266.06

MR 130.976

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.43372

PM7_Total_Energy_ev -5533.50601

PM7_Electronic_Energy_ev -51342.69917

PM7_Dipole_Debye 14.06589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 440.42

PM7_COSMO_Volue_cubic_ang 535.01

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.550398631114571

OPENEYE_Name 1-[2-[3-(2,4-diguanidinophenoxy)propoxy]-5-guanidino-phenyl]guanidine

SMILES c1cc(c(cc1NC(=N)N)NC(=N)N)OCCCOc2ccc(cc2NC(=N)N)NC(=N)N

Canonical_SMILES NC(=N)Nc1cc(ccc1OCCCOc1ccc(cc1NC(=N)N)NC(=N)N)NC(=N)N

InChI 1/C19H28N12O2/c20-16(21)28-10-2-4-14(12(8-10)30-18(24)25)32-6-1-7-33-15-5-3-11(29-17(22)23)9-13(15)31-19(26)27/h2-5,8-9H,1,6-7H2,(H4,20,21,28)(H4,22,23,29)(H4,24,25,30)(H4,26,27,31)/f/h20,22,24,26,28-31H,21,23,25,27H2

InChI_3D 1S/C19H28N12O2/c20-16(21)28-10-2-4-14(12(8-10)30-18(24)25)32-6-1-7-33-15-5-3-11(29-17(22)23)9-13(15)31-19(26)27/h2-5,8-9H,1,6-7H2,(H4,20,21,28)(H4,22,23,29)(H4,24,25,30)(H4,26,27,31)

AuxInfo 1/1/N:17,1,2,3,4,18,19,5,6,7,8,9,10,11,12,13,14,15,16,20,24,21,25,22,26,23,27,28,29,30,31,32,33/E:(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)(32,33)/gE:(1,2)(3,4)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,26)(25,27)(28,29)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;s17;s17;w13;w14;w15;w16;s13;s14;s15;s16;s7s13;s8s14;s9s15;s10s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;-2.5966,7.5233,0;-.8675,1.5027,0;-2.5966,6.5181,0;.8675,.4975,0;-4.3316,7.5233,0;;-3.4641,8.0208,0;.8675,1.5027,0;-4.3316,6.5181,0;0,2.0104,0;-3.4641,6.0104,0;.866,-1.5,0;-2.5981,9.5208,0;1.7379,3.0001,0;-6.0636,6.5232,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.0208,0;.8734,3.5027,0;-6.0607,7.5232,0;.866,-2.5,0;-2.5981,10.5208,0;2.6054,3.4976,0;-6.9311,6.0258,0;0,-1,0;-3.4641,9.0208,0;1.735,2.0001,0;-5.1991,6.0207,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;-2.164,7.7739,0;-1.3012,1.7514,0;-2.1629,6.2694,0;1.3001,.2469,0;-4.7643,7.7739,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.1651,-1.25,0;-1.299,9.2708,0;.8749,4.0027,0;-6.493,7.7745,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,10.7708,0;-3.0311,10.7708,0;2.6069,3.9976,0;3.0377,3.2463,0;-7.3634,6.277,0;-6.9326,5.5258,0;-.433,-1.25,0;-3.8971,9.2708,0;2.1673,1.7489,0;-5.2006,5.5207,0;

Duplicates CHEMBL5194189_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.sdf

Formula	C₁₉H₂₈N₁₂O₂
MW	456.51
InChIKey	TZLNYAQQDALBMP-FZCKIVAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	8
HB_Acceptor	0
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.81
logP	4.2481
PSA	266.06
MR	130.976
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.43372
PM7_Total_Energy_ev	-5533.50601
PM7_Electronic_Energy_ev	-51342.69917
PM7_Dipole_Debye	14.06589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	440.42
PM7_COSMO_Volue_cubic_ang	535.01
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.550398631114571
OPENEYE_Name	1-[2-[3-(2,4-diguanidinophenoxy)propoxy]-5-guanidino-phenyl]guanidine
SMILES	c1cc(c(cc1NC(=N)N)NC(=N)N)OCCCOc2ccc(cc2NC(=N)N)NC(=N)N
Canonical_SMILES	NC(=N)Nc1cc(ccc1OCCCOc1ccc(cc1NC(=N)N)NC(=N)N)NC(=N)N
InChI	1/C19H28N12O2/c20-16(21)28-10-2-4-14(12(8-10)30-18(24)25)32-6-1-7-33-15-5-3-11(29-17(22)23)9-13(15)31-19(26)27/h2-5,8-9H,1,6-7H2,(H4,20,21,28)(H4,22,23,29)(H4,24,25,30)(H4,26,27,31)/f/h20,22,24,26,28-31H,21,23,25,27H2
InChI_3D	1S/C19H28N12O2/c20-16(21)28-10-2-4-14(12(8-10)30-18(24)25)32-6-1-7-33-15-5-3-11(29-17(22)23)9-13(15)31-19(26)27/h2-5,8-9H,1,6-7H2,(H4,20,21,28)(H4,22,23,29)(H4,24,25,30)(H4,26,27,31)
AuxInfo	1/1/N:17,1,2,3,4,18,19,5,6,7,8,9,10,11,12,13,14,15,16,20,24,21,25,22,26,23,27,28,29,30,31,32,33/E:(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)(32,33)/gE:(1,2)(3,4)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,26)(25,27)(28,29)(30,31)(32,33)/rA:61nCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;s17;s17;w13;w14;w15;w16;s13;s14;s15;s16;s7s13;s8s14;s9s15;s10s16;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;-2.5966,7.5233,0;-.8675,1.5027,0;-2.5966,6.5181,0;.8675,.4975,0;-4.3316,7.5233,0;;-3.4641,8.0208,0;.8675,1.5027,0;-4.3316,6.5181,0;0,2.0104,0;-3.4641,6.0104,0;.866,-1.5,0;-2.5981,9.5208,0;1.7379,3.0001,0;-6.0636,6.5232,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.0208,0;.8734,3.5027,0;-6.0607,7.5232,0;.866,-2.5,0;-2.5981,10.5208,0;2.6054,3.4976,0;-6.9311,6.0258,0;0,-1,0;-3.4641,9.0208,0;1.735,2.0001,0;-5.1991,6.0207,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;-2.164,7.7739,0;-1.3012,1.7514,0;-2.1629,6.2694,0;1.3001,.2469,0;-4.7643,7.7739,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.1651,-1.25,0;-1.299,9.2708,0;.8749,4.0027,0;-6.493,7.7745,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,10.7708,0;-3.0311,10.7708,0;2.6069,3.9976,0;3.0377,3.2463,0;-7.3634,6.277,0;-6.9326,5.5258,0;-.433,-1.25,0;-3.8971,9.2708,0;2.1673,1.7489,0;-5.2006,5.5207,0;
Duplicates	CHEMBL5194189_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p0.sdf