CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104271_p7 (4424)

Formula C₂₀H₂₆N₅O₂

MW 368.46

InChIKey YJMDWQAOFBKNSW-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 3.37

logP 3.45118

PSA 92.81

MR 106.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.23031

PM7_Total_Energy_ev -4320.48716

PM7_Electronic_Energy_ev -37325.19644

PM7_Dipole_Debye 2.73353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -4.842

PM7_COSMO_Area_square_ang 380.58

PM7_COSMO_Volue_cubic_ang 475.44

PM7_Electron_Affinity_ev 4.842

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -8.299

PM7_Electronigativity_ev 8.299

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 9.961440700028927

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

SMILES C(#N)NC(=NCCCCCCOc1ccccc1OC)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccccc1OC)/Nc1cc[nH+]cc1

InChI 1/C20H25N5O2/c1-26-18-8-4-5-9-19(18)27-15-7-3-2-6-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h4-5,8-11,13-14H,2-3,6-7,12,15H2,1H3,(H2,22,23,24,25)/p+1/fC20H26N5O2/h22,24-25H/q+1

InChI_3D 1S/C20H25N5O2/c1-26-18-8-4-5-9-19(18)27-15-7-3-2-6-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h4-5,8-11,13-14H,2-3,6-7,12,15H2,1H3,(H2,22,23,24,25)/p+1

AuxInfo 1/1/N:14,15,16,2,3,17,18,4,5,6,7,19,8,9,20,1,10,11,12,13,21,22,23,24,25,26,27/E:(10,11)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;;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:2.5981,-2.25,0;6.9282,-9.7604,0;6.0607,-9.2629,0;7.7957,-9.2629,0;6.0607,-8.2577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;7.7957,-8.2577,0;6.9282,-7.75,0;.866,-2.25,0;8.6662,-6.7603,0;3.4641,-4.75,0;4.3301,-5.25,0;2.5981,-4.25,0;5.1962,-5.75,0;1.7321,-3.75,0;6.0622,-6.25,0;3.4641,-2.75,0;0,2.0104,0;.866,-3.25,0;1.7321,-1.75,0;0,-1.75,0;8.6632,-7.7603,0;6.9282,-6.75,0;6.9282,-10.2604,0;5.6281,-9.5135,0;8.2284,-9.5135,0;5.627,-8.009,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.1662,-6.7588,0;9.1662,-6.7617,0;8.6676,-6.2603,0;3.2141,-5.183,0;3.7141,-4.317,0;4.5801,-4.817,0;4.0801,-5.683,0;2.3481,-4.683,0;2.8481,-3.817,0;5.4462,-5.317,0;4.9462,-6.183,0;1.4821,-4.183,0;1.9821,-3.317,0;6.3122,-5.817,0;5.8122,-6.683,0;1.7321,-1.25,0;-.433,-2,0;0,2.5104,0;

Duplicates CHEMBL104271_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.sdf

Formula	C₂₀H₂₆N₅O₂
MW	368.46
InChIKey	YJMDWQAOFBKNSW-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	3.37
logP	3.45118
PSA	92.81
MR	106.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.23031
PM7_Total_Energy_ev	-4320.48716
PM7_Electronic_Energy_ev	-37325.19644
PM7_Dipole_Debye	2.73353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-4.842
PM7_COSMO_Area_square_ang	380.58
PM7_COSMO_Volue_cubic_ang	475.44
PM7_Electron_Affinity_ev	4.842
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-8.299
PM7_Electronigativity_ev	8.299
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	9.961440700028927
OPENEYE_Name	1-cyano-2-[6-(2-methoxyphenoxy)hexyl]-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccccc1OC)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccccc1OC)/Nc1cc[nH+]cc1
InChI	1/C20H25N5O2/c1-26-18-8-4-5-9-19(18)27-15-7-3-2-6-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h4-5,8-11,13-14H,2-3,6-7,12,15H2,1H3,(H2,22,23,24,25)/p+1/fC20H26N5O2/h22,24-25H/q+1
InChI_3D	1S/C20H25N5O2/c1-26-18-8-4-5-9-19(18)27-15-7-3-2-6-12-23-20(24-16-21)25-17-10-13-22-14-11-17/h4-5,8-11,13-14H,2-3,6-7,12,15H2,1H3,(H2,22,23,24,25)/p+1
AuxInfo	1/1/N:14,15,16,2,3,17,18,4,5,6,7,19,8,9,20,1,10,11,12,13,21,22,23,24,25,26,27/E:(10,11)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;;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:2.5981,-2.25,0;6.9282,-9.7604,0;6.0607,-9.2629,0;7.7957,-9.2629,0;6.0607,-8.2577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;7.7957,-8.2577,0;6.9282,-7.75,0;.866,-2.25,0;8.6662,-6.7603,0;3.4641,-4.75,0;4.3301,-5.25,0;2.5981,-4.25,0;5.1962,-5.75,0;1.7321,-3.75,0;6.0622,-6.25,0;3.4641,-2.75,0;0,2.0104,0;.866,-3.25,0;1.7321,-1.75,0;0,-1.75,0;8.6632,-7.7603,0;6.9282,-6.75,0;6.9282,-10.2604,0;5.6281,-9.5135,0;8.2284,-9.5135,0;5.627,-8.009,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.1662,-6.7588,0;9.1662,-6.7617,0;8.6676,-6.2603,0;3.2141,-5.183,0;3.7141,-4.317,0;4.5801,-4.817,0;4.0801,-5.683,0;2.3481,-4.683,0;2.8481,-3.817,0;5.4462,-5.317,0;4.9462,-6.183,0;1.4821,-4.183,0;1.9821,-3.317,0;6.3122,-5.817,0;5.8122,-6.683,0;1.7321,-1.25,0;-.433,-2,0;0,2.5104,0;
Duplicates	CHEMBL104271_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104271_p7.sdf