CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106064_p7 (6360)

Formula C₂₀H₂₅ClN₅O

MW 386.9

InChIKey JDRWKANRSUIGMK-AXDFDGEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.48608

PSA 83.58

MR 110.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.60876

PM7_Total_Energy_ev -4279.01816

PM7_Electronic_Energy_ev -38279.14607

PM7_Dipole_Debye 9.03942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.833

PM7_LUMO_Energy_ev -5.101

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 489.23

PM7_Electron_Affinity_ev 5.101

PM7_Ionization_Energy_ev 11.833

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -8.467

PM7_Electronigativity_ev 8.467

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 10.64915166369578

OPENEYE_Name 2-[7-(4-chlorophenoxy)heptyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine

SMILES C(#N)NC(=NCCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1

InChI 1/C20H24ClN5O/c21-17-6-8-19(9-7-17)27-15-5-3-1-2-4-12-24-20(25-16-22)26-18-10-13-23-14-11-18/h6-11,13-14H,1-5,12,15H2,(H2,23,24,25,26)/p+1/fC20H25ClN5O/h23,25-26H/q+1

InChI_3D 1S/C20H24ClN5O/c21-17-6-8-19(9-7-17)27-15-5-3-1-2-4-12-24-20(25-16-22)26-18-10-13-23-14-11-18/h6-11,13-14H,1-5,12,15H2,(H2,23,24,25,26)/p+1

AuxInfo 1/1/N:14,15,16,17,18,4,5,2,3,6,7,19,8,9,20,1,12,10,11,13,27,21,22,23,24,25,26/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;s18;t1;s8d9;w13s19;s1s13;s10s13;s11s20;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s22;/rC:1.7321,-3,0;10.3909,-5.0025,0;9.5234,-3.5,0;11.2614,-4.4999,0;10.3939,-2.9974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.5263,-4.5,0;11.2673,-3.4948,0;.866,-1.5,0;5.1962,-3,0;4.3301,-2.5,0;6.0622,-3.5,0;3.4641,-2,0;6.9282,-4,0;2.5981,-1.5,0;7.7942,-4.5,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;8.6603,-5,0;12.1334,-2.9948,0;10.3902,-5.5025,0;9.09,-3.2506,0;11.6937,-4.7512,0;10.3924,-2.4974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9462,-3.433,0;5.4462,-2.567,0;4.5801,-2.067,0;4.0801,-2.933,0;5.8122,-3.933,0;6.3122,-3.067,0;3.7141,-1.567,0;3.2141,-2.433,0;6.6782,-4.433,0;7.1782,-3.567,0;2.8481,-1.067,0;2.3481,-1.933,0;7.5442,-4.933,0;8.0442,-4.067,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;

Duplicates CHEMBL106064_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.sdf

Formula	C₂₀H₂₅ClN₅O
MW	386.9
InChIKey	JDRWKANRSUIGMK-AXDFDGEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.48608
PSA	83.58
MR	110.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.60876
PM7_Total_Energy_ev	-4279.01816
PM7_Electronic_Energy_ev	-38279.14607
PM7_Dipole_Debye	9.03942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.833
PM7_LUMO_Energy_ev	-5.101
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	489.23
PM7_Electron_Affinity_ev	5.101
PM7_Ionization_Energy_ev	11.833
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-8.467
PM7_Electronigativity_ev	8.467
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	10.64915166369578
OPENEYE_Name	2-[7-(4-chlorophenoxy)heptyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1
InChI	1/C20H24ClN5O/c21-17-6-8-19(9-7-17)27-15-5-3-1-2-4-12-24-20(25-16-22)26-18-10-13-23-14-11-18/h6-11,13-14H,1-5,12,15H2,(H2,23,24,25,26)/p+1/fC20H25ClN5O/h23,25-26H/q+1
InChI_3D	1S/C20H24ClN5O/c21-17-6-8-19(9-7-17)27-15-5-3-1-2-4-12-24-20(25-16-22)26-18-10-13-23-14-11-18/h6-11,13-14H,1-5,12,15H2,(H2,23,24,25,26)/p+1
AuxInfo	1/1/N:14,15,16,17,18,4,5,2,3,6,7,19,8,9,20,1,12,10,11,13,27,21,22,23,24,25,26/E:(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;s18;t1;s8d9;w13s19;s1s13;s10s13;s11s20;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s22;/rC:1.7321,-3,0;10.3909,-5.0025,0;9.5234,-3.5,0;11.2614,-4.4999,0;10.3939,-2.9974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.5263,-4.5,0;11.2673,-3.4948,0;.866,-1.5,0;5.1962,-3,0;4.3301,-2.5,0;6.0622,-3.5,0;3.4641,-2,0;6.9282,-4,0;2.5981,-1.5,0;7.7942,-4.5,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;8.6603,-5,0;12.1334,-2.9948,0;10.3902,-5.5025,0;9.09,-3.2506,0;11.6937,-4.7512,0;10.3924,-2.4974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9462,-3.433,0;5.4462,-2.567,0;4.5801,-2.067,0;4.0801,-2.933,0;5.8122,-3.933,0;6.3122,-3.067,0;3.7141,-1.567,0;3.2141,-2.433,0;6.6782,-4.433,0;7.1782,-3.567,0;2.8481,-1.067,0;2.3481,-1.933,0;7.5442,-4.933,0;8.0442,-4.067,0;.433,-2.75,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	CHEMBL106064_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106064_p7.sdf