CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104254 (4411)

Formula C₂₀H₂₅N₅O

MW 351.45

InChIKey XUBDRYPFUCYWOH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.41358

PSA 82.33

MR 104.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.22447

PM7_Total_Energy_ev -4018.29158

PM7_Electronic_Energy_ev -35147.11277

PM7_Dipole_Debye 3.94887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 351.4

PM7_COSMO_Volue_cubic_ang 462.69

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.447082483781279

OPENEYE_Name 1-cyano-2-(7-phenoxyheptyl)-3-(3-pyridyl)guanidine

SMILES C(#N)NC(=NCCCCCCCOc1ccccc1)Nc2cccnc2

Canonical_SMILES N#CN/C(=NCCCCCCCOc1ccccc1)/Nc1cccnc1

InChI 1/C20H25N5O/c21-17-24-20(25-18-10-9-13-22-16-18)23-14-7-2-1-3-8-15-26-19-11-5-4-6-12-19/h4-6,9-13,16H,1-3,7-8,14-15H2,(H2,23,24,25)/f/h24-25H

InChI_3D 1S/C20H25N5O/c21-17-24-20(25-18-10-9-13-22-16-18)23-14-7-2-1-3-8-15-26-19-11-5-4-6-12-19/h4-6,9-13,16H,1-3,7-8,14-15H2,(H2,23,24,25)

AuxInfo 1/1/N:14,15,16,2,3,4,17,18,5,6,7,8,9,19,20,10,1,11,12,13,21,22,23,24,25,26/E:(5,6)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;;;s14;s14;s15;s16;s17;s18;t1;d9s10;w13s19;s1s13;s11s13;s12s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:4.3316,.4925,0;9.5394,8.4953,0;8.6711,7.9991,0;10.4061,7.9966,0;-.8675,.4975,0;;8.6697,6.9939,0;10.4047,6.9914,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.5364,6.4849,0;2.5995,.495,0;6.068,3.49,0;5.2012,2.9912,0;6.9347,3.9887,0;4.3345,2.4925,0;7.8015,4.4874,0;3.4677,1.9937,0;8.6682,4.9862,0;5.1983,.9912,0;0,2.0104,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;9.535,5.4849,0;9.5401,8.9953,0;8.2389,8.2503,0;10.8392,8.2466,0;-1.3001,.2469,0;0,-.5,0;8.2356,6.7458,0;10.8381,6.742,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3174,3.0566,0;5.8186,3.9233,0;4.9519,3.4246,0;5.4506,2.5578,0;7.1841,3.5553,0;6.6854,4.4221,0;4.0851,2.9258,0;4.5839,2.0591,0;8.0509,4.0541,0;7.5521,4.9208,0;3.2184,2.4271,0;3.7171,1.5604,0;8.9176,4.5528,0;8.4189,5.4196,0;3.4641,-.5063,0;1.7321,-.5038,0;

Duplicates CHEMBL104254

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.sdf

Formula	C₂₀H₂₅N₅O
MW	351.45
InChIKey	XUBDRYPFUCYWOH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.41358
PSA	82.33
MR	104.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.22447
PM7_Total_Energy_ev	-4018.29158
PM7_Electronic_Energy_ev	-35147.11277
PM7_Dipole_Debye	3.94887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	351.4
PM7_COSMO_Volue_cubic_ang	462.69
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.447082483781279
OPENEYE_Name	1-cyano-2-(7-phenoxyheptyl)-3-(3-pyridyl)guanidine
SMILES	C(#N)NC(=NCCCCCCCOc1ccccc1)Nc2cccnc2
Canonical_SMILES	N#CN/C(=NCCCCCCCOc1ccccc1)/Nc1cccnc1
InChI	1/C20H25N5O/c21-17-24-20(25-18-10-9-13-22-16-18)23-14-7-2-1-3-8-15-26-19-11-5-4-6-12-19/h4-6,9-13,16H,1-3,7-8,14-15H2,(H2,23,24,25)/f/h24-25H
InChI_3D	1S/C20H25N5O/c21-17-24-20(25-18-10-9-13-22-16-18)23-14-7-2-1-3-8-15-26-19-11-5-4-6-12-19/h4-6,9-13,16H,1-3,7-8,14-15H2,(H2,23,24,25)
AuxInfo	1/1/N:14,15,16,2,3,4,17,18,5,6,7,8,9,19,20,10,1,11,12,13,21,22,23,24,25,26/E:(5,6)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;;;s14;s14;s15;s16;s17;s18;t1;d9s10;w13s19;s1s13;s11s13;s12s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:4.3316,.4925,0;9.5394,8.4953,0;8.6711,7.9991,0;10.4061,7.9966,0;-.8675,.4975,0;;8.6697,6.9939,0;10.4047,6.9914,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.5364,6.4849,0;2.5995,.495,0;6.068,3.49,0;5.2012,2.9912,0;6.9347,3.9887,0;4.3345,2.4925,0;7.8015,4.4874,0;3.4677,1.9937,0;8.6682,4.9862,0;5.1983,.9912,0;0,2.0104,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;9.535,5.4849,0;9.5401,8.9953,0;8.2389,8.2503,0;10.8392,8.2466,0;-1.3001,.2469,0;0,-.5,0;8.2356,6.7458,0;10.8381,6.742,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3174,3.0566,0;5.8186,3.9233,0;4.9519,3.4246,0;5.4506,2.5578,0;7.1841,3.5553,0;6.6854,4.4221,0;4.0851,2.9258,0;4.5839,2.0591,0;8.0509,4.0541,0;7.5521,4.9208,0;3.2184,2.4271,0;3.7171,1.5604,0;8.9176,4.5528,0;8.4189,5.4196,0;3.4641,-.5063,0;1.7321,-.5038,0;
Duplicates	CHEMBL104254
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104254.sdf