CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104608_p0_t1 (4790)

Formula C₁₉H₂₃N₆O₃

MW 383.43

InChIKey JYUYGCLYKSCBFD-PYGIMDIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.87398

PSA 129.4

MR 109.157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.14143

PM7_Total_Energy_ev -4635.89823

PM7_Electronic_Energy_ev -34386.70423

PM7_Dipole_Debye 28.39727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.277

PM7_LUMO_Energy_ev -5.486

PM7_COSMO_Area_square_ang 430.23

PM7_COSMO_Volue_cubic_ang 459.94

PM7_Electron_Affinity_ev 5.486

PM7_Ionization_Energy_ev 11.277

PM7_Energy_Gap_ev 5.791

PM7_Global_Hardness_ev 2.8955

PM7_Global_Softness_ev 0.34536349507857017

PM7_Chemical_Potential_ev -8.3815

PM7_Electronigativity_ev 8.3815

PM7_Back_Donation_Energy_ev -0.723875

PM7_Electrophilicity_ev 12.130813719564841

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

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

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

InChI 1/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-3-1-2-4-14-28-18-7-5-17(6-8-18)25(26)27/h5-10,12-13H,1-4,11,14H2,(H2,21,22,23,24)/p+1/fC19H23N6O3/h21,23-24H/q+1

InChI_3D 1S/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-3-1-2-4-14-28-18-7-5-17(6-8-18)25(26)27/h5-10,12-13H,1-4,11,14H2,(H2,21,22,23,24)/p+1

AuxInfo 1/1/N:14,15,16,17,2,3,4,5,6,7,18,8,9,19,1,11,10,12,13,20,22,21,23,24,25,26,27,28/E:(5,6)(7,8)(9,10)(12,13)(26,27)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s6d7;s4d5;;;s14;s14;s15;s16;s17;t1;w13s18;s8d9;s1s13;s11s13;s10;d25;d25;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/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;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;1.7321,-1,0;0,2.0104,0;.866,-2.5,0;0,-1,0;11.2673,-2.4948,0;12.1334,-2.9948,0;11.2673,-1.4948,0;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;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;0,2.5104,0;.433,-2.75,0;-.433,-1.25,0;

Duplicates CHEMBL104608_p0_t1;CHEMBL104608_p7_t0;CHEMBL104608_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.sdf

Formula	C₁₉H₂₃N₆O₃
MW	383.43
InChIKey	JYUYGCLYKSCBFD-PYGIMDIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.87398
PSA	129.4
MR	109.157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.14143
PM7_Total_Energy_ev	-4635.89823
PM7_Electronic_Energy_ev	-34386.70423
PM7_Dipole_Debye	28.39727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.277
PM7_LUMO_Energy_ev	-5.486
PM7_COSMO_Area_square_ang	430.23
PM7_COSMO_Volue_cubic_ang	459.94
PM7_Electron_Affinity_ev	5.486
PM7_Ionization_Energy_ev	11.277
PM7_Energy_Gap_ev	5.791
PM7_Global_Hardness_ev	2.8955
PM7_Global_Softness_ev	0.34536349507857017
PM7_Chemical_Potential_ev	-8.3815
PM7_Electronigativity_ev	8.3815
PM7_Back_Donation_Energy_ev	-0.723875
PM7_Electrophilicity_ev	12.130813719564841
OPENEYE_Name	1-cyano-2-[6-(4-nitrophenoxy)hexyl]-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccc(cc1)N(=O)=O)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccc(cc1)N(=O)=O)/Nc1cc[nH+]cc1
InChI	1/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-3-1-2-4-14-28-18-7-5-17(6-8-18)25(26)27/h5-10,12-13H,1-4,11,14H2,(H2,21,22,23,24)/p+1/fC19H23N6O3/h21,23-24H/q+1
InChI_3D	1S/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-3-1-2-4-14-28-18-7-5-17(6-8-18)25(26)27/h5-10,12-13H,1-4,11,14H2,(H2,21,22,23,24)/p+1
AuxInfo	1/1/N:14,15,16,17,2,3,4,5,6,7,18,8,9,19,1,11,10,12,13,20,22,21,23,24,25,26,27,28/E:(5,6)(7,8)(9,10)(12,13)(26,27)/F:m/E:m/CRV:25.5/rA:51nCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s6d7;s4d5;;;s14;s14;s15;s16;s17;t1;w13s18;s8d9;s1s13;s11s13;s10;d25;d25;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/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;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;1.7321,-1,0;0,2.0104,0;.866,-2.5,0;0,-1,0;11.2673,-2.4948,0;12.1334,-2.9948,0;11.2673,-1.4948,0;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;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;0,2.5104,0;.433,-2.75,0;-.433,-1.25,0;
Duplicates	CHEMBL104608_p0_t1;CHEMBL104608_p7_t0;CHEMBL104608_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104608_p0_t1.sdf