CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104830_p0 (5030)

Formula C₁₉H₂₃N₅O

MW 337.42

InChIKey XNOOQPJSBHPFHC-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 8

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 2.97

logP 4.02348

PSA 82.33

MR 99.4404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.25814

PM7_Total_Energy_ev -3868.61688

PM7_Electronic_Energy_ev -28676.13838

PM7_Dipole_Debye 5.3751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 400.73

PM7_COSMO_Volue_cubic_ang 427.68

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.615271292731303

OPENEYE_Name 1-cyano-2-(6-phenoxyhexyl)-3-(4-pyridyl)guanidine

SMILES C(#N)NC(=NCCCCCCOc1ccccc1)Nc2ccncc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccccc1)/Nc1ccncc1

InChI 1/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/f/h23-24H

InChI_3D 1S/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)

AuxInfo 1/1/N:14,15,2,3,4,16,17,5,6,7,8,18,9,10,19,1,11,12,13,20,21,22,23,24,25/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;;;s14;s14;s15;s16;s17;t1;s9d10;w13s18;s1s13;s11s13;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.7321,-3,0;10.4013,-2.9948,0;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;;8.6603,-4,0;.866,-1.5,0;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;7.7942,-4.5,0;10.8343,-2.7448,0;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;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;

Duplicates CHEMBL104830_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.sdf

Formula	C₁₉H₂₃N₅O
MW	337.42
InChIKey	XNOOQPJSBHPFHC-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	8
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	2.97
logP	4.02348
PSA	82.33
MR	99.4404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.25814
PM7_Total_Energy_ev	-3868.61688
PM7_Electronic_Energy_ev	-28676.13838
PM7_Dipole_Debye	5.3751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	400.73
PM7_COSMO_Volue_cubic_ang	427.68
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.615271292731303
OPENEYE_Name	1-cyano-2-(6-phenoxyhexyl)-3-(4-pyridyl)guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccccc1)Nc2ccncc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccccc1)/Nc1ccncc1
InChI	1/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/f/h23-24H
InChI_3D	1S/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)
AuxInfo	1/1/N:14,15,2,3,4,16,17,5,6,7,8,18,9,10,19,1,11,12,13,20,21,22,23,24,25/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;;;s14;s14;s15;s16;s17;t1;s9d10;w13s18;s1s13;s11s13;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.7321,-3,0;10.4013,-2.9948,0;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;;8.6603,-4,0;.866,-1.5,0;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;7.7942,-4.5,0;10.8343,-2.7448,0;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;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;
Duplicates	CHEMBL104830_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p0.sdf