CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194189_s0_p7 (2536774)

Formula C₁₉H₃₂N₁₂O₂

MW 460.54

InChIKey TZLNYAQQDALBMP-FNVSTWTINA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 8

HB_Acceptor 0

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.81

logP 5.1049

PSA 274.74

MR 134.827

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 829.77358

PM7_Total_Energy_ev -5554.71353

PM7_Electronic_Energy_ev -48398.85602

PM7_Dipole_Debye 2.7612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.841

PM7_LUMO_Energy_ev -9.818

PM7_COSMO_Area_square_ang 495.24

PM7_COSMO_Volue_cubic_ang 545.32

PM7_Electron_Affinity_ev 9.818

PM7_Ionization_Energy_ev 17.841

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -13.8295

PM7_Electronigativity_ev 13.8295

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 23.83834852922847

OPENEYE_Name [amino-[3-[[amino(azaniumylidene)methyl]amino]-4-[3-[2,4-bis[[amino(azaniumylidene)methyl]amino]phenoxy]propoxy]anilino]methylene]ammonium

SMILES c1cc(c(cc1NC(=[NH2+])N)NC(=[NH2+])N)OCCCOc2ccc(cc2NC(=[NH2+])N)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1cc(ccc1OCCCOc1ccc(cc1NC(=[NH2])N)NC(=[NH2])N)NC(=[NH2])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)/p+4/fC19H32N12O2/h28-31H,20-27H2/q+4

InChI_3D 1S/C19H32N12O2/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/h2-5,8-9,28-31H,1,6-7,20-27H2

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:m/rA:65nCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;s17;s17;d13;d14;d15;d16;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;s20;s21;s22;s23;/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,-2.25,0;-2.5981,10.2708,0;3.2502,1.8707,0;-6.7143,6.1501,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,-1.75,0;-1.7321,9.7708,0;3.2472,.8707,0;-6.7113,7.1501,0;-.866,-3.25,0;-2.5981,11.2708,0;4.1177,2.3681,0;-7.5818,5.6527,0;0,-1.75,0;-3.4641,9.7708,0;2.3856,2.3732,0;-5.8497,5.6476,0;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;-1.7321,-1.25,0;-1.7321,9.2708,0;2.8135,.622,0;-6.2776,7.3988,0;-1.299,-3.5,0;-.433,-3.5,0;-2.1651,11.5208,0;-3.0311,11.5208,0;4.5499,2.1168,0;4.1191,2.8681,0;-8.014,5.904,0;-7.5832,5.1527,0;.433,-2,0;-3.8971,10.0208,0;2.3871,2.8732,0;-5.8512,5.1476,0;-2.1651,-2,0;-1.299,10.0208,0;3.6795,.6194,0;-7.1436,7.4014,0;

Duplicates CHEMBL5194189_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.sdf

Formula	C₁₉H₃₂N₁₂O₂
MW	460.54
InChIKey	TZLNYAQQDALBMP-FNVSTWTINA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	8
HB_Acceptor	0
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.81
logP	5.1049
PSA	274.74
MR	134.827
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	829.77358
PM7_Total_Energy_ev	-5554.71353
PM7_Electronic_Energy_ev	-48398.85602
PM7_Dipole_Debye	2.7612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.841
PM7_LUMO_Energy_ev	-9.818
PM7_COSMO_Area_square_ang	495.24
PM7_COSMO_Volue_cubic_ang	545.32
PM7_Electron_Affinity_ev	9.818
PM7_Ionization_Energy_ev	17.841
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-13.8295
PM7_Electronigativity_ev	13.8295
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	23.83834852922847
OPENEYE_Name	[amino-[3-[[amino(azaniumylidene)methyl]amino]-4-[3-[2,4-bis[[amino(azaniumylidene)methyl]amino]phenoxy]propoxy]anilino]methylene]ammonium
SMILES	c1cc(c(cc1NC(=[NH2+])N)NC(=[NH2+])N)OCCCOc2ccc(cc2NC(=[NH2+])N)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1cc(ccc1OCCCOc1ccc(cc1NC(=[NH2])N)NC(=[NH2])N)NC(=[NH2])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)/p+4/fC19H32N12O2/h28-31H,20-27H2/q+4
InChI_3D	1S/C19H32N12O2/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/h2-5,8-9,28-31H,1,6-7,20-27H2
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:m/rA:65nCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;s17;s17;d13;d14;d15;d16;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;s20;s21;s22;s23;/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,-2.25,0;-2.5981,10.2708,0;3.2502,1.8707,0;-6.7143,6.1501,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,-1.75,0;-1.7321,9.7708,0;3.2472,.8707,0;-6.7113,7.1501,0;-.866,-3.25,0;-2.5981,11.2708,0;4.1177,2.3681,0;-7.5818,5.6527,0;0,-1.75,0;-3.4641,9.7708,0;2.3856,2.3732,0;-5.8497,5.6476,0;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;-1.7321,-1.25,0;-1.7321,9.2708,0;2.8135,.622,0;-6.2776,7.3988,0;-1.299,-3.5,0;-.433,-3.5,0;-2.1651,11.5208,0;-3.0311,11.5208,0;4.5499,2.1168,0;4.1191,2.8681,0;-8.014,5.904,0;-7.5832,5.1527,0;.433,-2,0;-3.8971,10.0208,0;2.3871,2.8732,0;-5.8512,5.1476,0;-2.1651,-2,0;-1.299,10.0208,0;3.6795,.6194,0;-7.1436,7.4014,0;
Duplicates	CHEMBL5194189_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194189_s0_p7.sdf