CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191784_s0_p7 (2534116)

Formula C₁₇H₂₄N₆O₂

MW 344.42

InChIKey TYDJSXUKKBKOHG-KDUUVVFPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.06

logP 4.3197

PSA 146.6

MR 101.694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.45613

PM7_Total_Energy_ev -4105.22682

PM7_Electronic_Energy_ev -30016.64892

PM7_Dipole_Debye 9.74859

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.478

PM7_LUMO_Energy_ev -5.575

PM7_COSMO_Area_square_ang 390.87

PM7_COSMO_Volue_cubic_ang 413.59

PM7_Electron_Affinity_ev 5.575

PM7_Ionization_Energy_ev 13.478

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -9.5265

PM7_Electronigativity_ev 9.5265

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 11.483512874857649

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

SMILES c1cc(ccc1NC(=[NH2+])N)OCCCOc2ccc(cc2)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1)OCCCOc1ccc(cc1)NC(=[NH2])N

InChI 1/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)/p+2/fC17H24N6O2/h22-23H,18-21H2/q+2

InChI_3D 1S/C17H24N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9,22-23H,1,10-11,18-21H2

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23,24,25/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)/gE:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;d13;d14;s13;s14;s9s13;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;.866,-1.5,0;-2.5981,10.2708,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.7708,0;.866,-2.5,0;-2.5981,11.2708,0;0,-1,0;-3.4641,9.7708,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;-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,-.5,0;-1.7321,9.2708,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,11.5208,0;-3.0311,11.5208,0;-.433,-1.25,0;-3.8971,10.0208,0;2.1651,-1.25,0;-1.299,10.0208,0;

Duplicates CHEMBL5191784_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.sdf

Formula	C₁₇H₂₄N₆O₂
MW	344.42
InChIKey	TYDJSXUKKBKOHG-KDUUVVFPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.06
logP	4.3197
PSA	146.6
MR	101.694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.45613
PM7_Total_Energy_ev	-4105.22682
PM7_Electronic_Energy_ev	-30016.64892
PM7_Dipole_Debye	9.74859
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.478
PM7_LUMO_Energy_ev	-5.575
PM7_COSMO_Area_square_ang	390.87
PM7_COSMO_Volue_cubic_ang	413.59
PM7_Electron_Affinity_ev	5.575
PM7_Ionization_Energy_ev	13.478
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-9.5265
PM7_Electronigativity_ev	9.5265
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	11.483512874857649
OPENEYE_Name	[amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]phenoxy]propoxy]anilino]methylene]ammonium
SMILES	c1cc(ccc1NC(=[NH2+])N)OCCCOc2ccc(cc2)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1)OCCCOc1ccc(cc1)NC(=[NH2])N
InChI	1/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)/p+2/fC17H24N6O2/h22-23H,18-21H2/q+2
InChI_3D	1S/C17H24N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9,22-23H,1,10-11,18-21H2
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23,24,25/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)/gE:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;d13;d14;s13;s14;s9s13;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;.866,-1.5,0;-2.5981,10.2708,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.7708,0;.866,-2.5,0;-2.5981,11.2708,0;0,-1,0;-3.4641,9.7708,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;-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,-.5,0;-1.7321,9.2708,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,11.5208,0;-3.0311,11.5208,0;-.433,-1.25,0;-3.8971,10.0208,0;2.1651,-1.25,0;-1.299,10.0208,0;
Duplicates	CHEMBL5191784_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p7.sdf