CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198058_p7 (2540966)

Formula C₂₂H₂₆N₃O₂

MW 364.47

InChIKey HSYJQYLYAOZGNI-MOGLBJHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 2.111

PSA 59.56

MR 109.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.09609

PM7_Total_Energy_ev -4194.9794

PM7_Electronic_Energy_ev -34974.77042

PM7_Dipole_Debye 9.46175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.408

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 396.74

PM7_COSMO_Volue_cubic_ang 459.54

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.408

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 7.445904892011449

OPENEYE_Name (~{S})-benzyl-ethyl-[3-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]propyl]ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCn2c(=O)ccc(n2)c3ccccc3O

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C22H25N3O2/c1-2-24(17-18-9-4-3-5-10-18)15-8-16-25-22(27)14-13-20(23-25)19-11-6-7-12-21(19)26/h3-7,9-14,26H,2,8,15-17H2,1H3/p+1/fC22H26N3O2/h24H/q+1

InChI_3D 1S/C22H25N3O2/c1-2-24(17-18-9-4-3-5-10-18)15-8-16-25-22(27)14-13-20(23-25)19-11-6-7-12-21(19)26/h3-7,9-14,26H,2,8,15-17H2,1H3/p+1

AuxInfo 1/1/N:17,21,1,3,4,2,5,19,7,8,6,9,13,14,22,20,18,11,10,15,12,16,23,25,24,27,26/E:(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s17;s19;d15;s16s20s23;s18s21s22;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s25;/rC:0,10.0206,0;3.4679,-.0008,0;-.8675,9.5231,0;.8675,9.5231,0;3.4723,-1.0008,0;2.6025,.5004,0;-.8675,8.5179,0;.8675,8.5179,0;2.6026,-1.5048,0;1.7327,-.0036,0;0,8.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;0,7.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;0,10.5206,0;3.9005,.2499,0;-1.3001,9.7737,0;1.3001,9.7737,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3012,8.2692,0;1.3012,8.2692,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;-.5,6.0102,0;

Duplicates CHEMBL5198058_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.sdf

Formula	C₂₂H₂₆N₃O₂
MW	364.47
InChIKey	HSYJQYLYAOZGNI-MOGLBJHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	2.111
PSA	59.56
MR	109.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.09609
PM7_Total_Energy_ev	-4194.9794
PM7_Electronic_Energy_ev	-34974.77042
PM7_Dipole_Debye	9.46175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.408
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	396.74
PM7_COSMO_Volue_cubic_ang	459.54
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.408
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	7.445904892011449
OPENEYE_Name	(~{S})-benzyl-ethyl-[3-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]propyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCn2c(=O)ccc(n2)c3ccccc3O
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C22H25N3O2/c1-2-24(17-18-9-4-3-5-10-18)15-8-16-25-22(27)14-13-20(23-25)19-11-6-7-12-21(19)26/h3-7,9-14,26H,2,8,15-17H2,1H3/p+1/fC22H26N3O2/h24H/q+1
InChI_3D	1S/C22H25N3O2/c1-2-24(17-18-9-4-3-5-10-18)15-8-16-25-22(27)14-13-20(23-25)19-11-6-7-12-21(19)26/h3-7,9-14,26H,2,8,15-17H2,1H3/p+1
AuxInfo	1/1/N:17,21,1,3,4,2,5,19,7,8,6,9,13,14,22,20,18,11,10,15,12,16,23,25,24,27,26/E:(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s17;s19;d15;s16s20s23;s18s21s22;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s25;/rC:0,10.0206,0;3.4679,-.0008,0;-.8675,9.5231,0;.8675,9.5231,0;3.4723,-1.0008,0;2.6025,.5004,0;-.8675,8.5179,0;.8675,8.5179,0;2.6026,-1.5048,0;1.7327,-.0036,0;0,8.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;0,7.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;0,10.5206,0;3.9005,.2499,0;-1.3001,9.7737,0;1.3001,9.7737,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3012,8.2692,0;1.3012,8.2692,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;-.5,6.0102,0;
Duplicates	CHEMBL5198058_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p7.sdf