CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198058_p0 (2540965)

Formula C₂₂H₂₅N₃O₂

MW 363.46

InChIKey HSYJQYLYAOZGNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.5281

PSA 58.36

MR 108.636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.68415

PM7_Total_Energy_ev -4187.39113

PM7_Electronic_Energy_ev -34651.29062

PM7_Dipole_Debye 5.72802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 392.28

PM7_COSMO_Volue_cubic_ang 457.24

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.731638810831524

OPENEYE_Name 2-[3-[benzyl(ethyl)amino]propyl]-6-(2-hydroxyphenyl)pyridazin-3-one

SMILES c1ccc(cc1)CN(CC)CCCn2c(=O)ccc(n2)c3ccccc3O

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4731,8.0154,0;3.4679,-.0008,0;-2.6085,8.5179,0;-3.476,7.0154,0;3.4723,-1.0008,0;2.6025,.5004,0;-1.738,8.0153,0;-2.6055,6.5128,0;2.6026,-1.5048,0;1.7327,-.0036,0;-1.732,7.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,7.0102,0;-.866,6.5102,0;0,4.0102,0;0,3.0102,0;.866,6.5102,0;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;-3.9061,8.2654,0;3.9005,.2499,0;-2.6092,9.0179,0;-3.9094,6.766,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3057,8.2666,0;-2.607,6.0128,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.9821,6.5772,0;1.4821,7.4432,0;2.1651,7.2602,0;-.616,6.9432,0;-1.116,6.0772,0;-.5,4.0102,0;.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,6.0772,0;.616,6.9432,0;-.5,5.0102,0;.5,5.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5198058_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.sdf

Formula	C₂₂H₂₅N₃O₂
MW	363.46
InChIKey	HSYJQYLYAOZGNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.5281
PSA	58.36
MR	108.636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.68415
PM7_Total_Energy_ev	-4187.39113
PM7_Electronic_Energy_ev	-34651.29062
PM7_Dipole_Debye	5.72802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	392.28
PM7_COSMO_Volue_cubic_ang	457.24
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.731638810831524
OPENEYE_Name	2-[3-[benzyl(ethyl)amino]propyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(cc1)CN(CC)CCCn2c(=O)ccc(n2)c3ccccc3O
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4731,8.0154,0;3.4679,-.0008,0;-2.6085,8.5179,0;-3.476,7.0154,0;3.4723,-1.0008,0;2.6025,.5004,0;-1.738,8.0153,0;-2.6055,6.5128,0;2.6026,-1.5048,0;1.7327,-.0036,0;-1.732,7.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,7.0102,0;-.866,6.5102,0;0,4.0102,0;0,3.0102,0;.866,6.5102,0;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;-3.9061,8.2654,0;3.9005,.2499,0;-2.6092,9.0179,0;-3.9094,6.766,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3057,8.2666,0;-2.607,6.0128,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.9821,6.5772,0;1.4821,7.4432,0;2.1651,7.2602,0;-.616,6.9432,0;-1.116,6.0772,0;-.5,4.0102,0;.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,6.0772,0;.616,6.9432,0;-.5,5.0102,0;.5,5.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5198058_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198058_p0.sdf