CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104407_p7 (4579)

Formula C₂₀H₂₆N₅O₂

MW 368.46

InChIKey GJYVWGPYAJKPFD-PUGZXEJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.45118

PSA 92.81

MR 106.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.97906

PM7_Total_Energy_ev -4320.37242

PM7_Electronic_Energy_ev -32909.1187

PM7_Dipole_Debye 21.13596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -5.37

PM7_COSMO_Area_square_ang 428.82

PM7_COSMO_Volue_cubic_ang 460.97

PM7_Electron_Affinity_ev 5.37

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 4.437

PM7_Global_Hardness_ev 2.2185

PM7_Global_Softness_ev 0.450755014649538

PM7_Chemical_Potential_ev -7.5885

PM7_Electronigativity_ev 7.5885

PM7_Back_Donation_Energy_ev -0.554625

PM7_Electrophilicity_ev 12.97843864097363

OPENEYE_Name 1-cyano-2-[6-(4-methoxyphenoxy)hexyl]-3-pyridin-1-ium-4-yl-guanidine

SMILES C(#N)NC(=NCCCCCCOc1ccc(cc1)OC)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccc(cc1)OC)/Nc1cc[nH+]cc1

InChI 1/C20H25N5O2/c1-26-18-6-8-19(9-7-18)27-15-5-3-2-4-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h6-11,13-14H,2-5,12,15H2,1H3,(H2,22,23,24,25)/p+1/fC20H26N5O2/h22,24-25H/q+1

InChI_3D 1S/C20H25N5O2/c1-26-18-6-8-19(9-7-18)27-15-5-3-2-4-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h6-11,13-14H,2-5,12,15H2,1H3,(H2,22,23,24,25)/p+1

AuxInfo 1/1/N:14,15,16,17,18,2,3,4,5,6,7,19,8,9,20,1,10,11,12,13,21,22,23,24,25,26,27/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;;s15;s15;s16;s17;s18;t1;s8d9;w13s19;s1s13;s10s13;s11s14;s12s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s22;/rC:1.7321,-3,0;9.5367,-2.4923,0;10.4042,-3.9948,0;8.6662,-2.9949,0;9.5337,-4.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.4013,-2.9948,0;8.6603,-4,0;.866,-1.5,0;12.1334,-2.9948,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;11.2673,-2.4948,0;7.7942,-4.5,0;9.5374,-1.9923,0;10.8376,-4.2442,0;8.2339,-2.7436,0;9.5352,-4.9974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.8834,-3.4278,0;12.3834,-2.5618,0;12.5664,-3.2448,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;

Duplicates CHEMBL104407_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.sdf

Formula	C₂₀H₂₆N₅O₂
MW	368.46
InChIKey	GJYVWGPYAJKPFD-PUGZXEJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.45118
PSA	92.81
MR	106.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.97906
PM7_Total_Energy_ev	-4320.37242
PM7_Electronic_Energy_ev	-32909.1187
PM7_Dipole_Debye	21.13596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-5.37
PM7_COSMO_Area_square_ang	428.82
PM7_COSMO_Volue_cubic_ang	460.97
PM7_Electron_Affinity_ev	5.37
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	4.437
PM7_Global_Hardness_ev	2.2185
PM7_Global_Softness_ev	0.450755014649538
PM7_Chemical_Potential_ev	-7.5885
PM7_Electronigativity_ev	7.5885
PM7_Back_Donation_Energy_ev	-0.554625
PM7_Electrophilicity_ev	12.97843864097363
OPENEYE_Name	1-cyano-2-[6-(4-methoxyphenoxy)hexyl]-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccc(cc1)OC)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccc(cc1)OC)/Nc1cc[nH+]cc1
InChI	1/C20H25N5O2/c1-26-18-6-8-19(9-7-18)27-15-5-3-2-4-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h6-11,13-14H,2-5,12,15H2,1H3,(H2,22,23,24,25)/p+1/fC20H26N5O2/h22,24-25H/q+1
InChI_3D	1S/C20H25N5O2/c1-26-18-6-8-19(9-7-18)27-15-5-3-2-4-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h6-11,13-14H,2-5,12,15H2,1H3,(H2,22,23,24,25)/p+1
AuxInfo	1/1/N:14,15,16,17,18,2,3,4,5,6,7,19,8,9,20,1,10,11,12,13,21,22,23,24,25,26,27/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;;s15;s15;s16;s17;s18;t1;s8d9;w13s19;s1s13;s10s13;s11s14;s12s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s22;/rC:1.7321,-3,0;9.5367,-2.4923,0;10.4042,-3.9948,0;8.6662,-2.9949,0;9.5337,-4.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.4013,-2.9948,0;8.6603,-4,0;.866,-1.5,0;12.1334,-2.9948,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;11.2673,-2.4948,0;7.7942,-4.5,0;9.5374,-1.9923,0;10.8376,-4.2442,0;8.2339,-2.7436,0;9.5352,-4.9974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.8834,-3.4278,0;12.3834,-2.5618,0;12.5664,-3.2448,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	CHEMBL104407_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104407_p7.sdf