CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195180_p0 (2537862)

Formula C₂₂H₂₄FN₃O₂

MW 381.45

InChIKey PDHHVQUAPGIGGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

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 3.81

logP 3.6672

PSA 58.36

MR 108.594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.44873

PM7_Total_Energy_ev -4639.61331

PM7_Electronic_Energy_ev -37027.68434

PM7_Dipole_Debye 6.97514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 399.78

PM7_COSMO_Volue_cubic_ang 465.99

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.802743133425728

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

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCN(Cc3cccc(c3)F)CC)O

Canonical_SMILES CCN(Cc1cccc(c1)F)CCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3

InChI_3D 1S/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3

AuxInfo 1/0/N:17,21,1,2,3,19,5,7,4,6,13,14,22,20,8,18,10,12,9,15,11,16,28,23,25,24,27,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;d13;s9s13;s14;;s10;;s19;s17;s19;d15;s16s20s23;s18s21s22;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;-3.467,7.0077,0;2.6025,.5004,0;-2.5988,6.5114,0;2.6026,-1.5048,0;-3.4685,8.0129,0;-1.7335,8.0154,0;1.7327,-.0036,0;-1.732,7.0102,0;1.7284,-1.0087,0;-2.6017,8.5218,0;;-.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;-2.6032,9.5218,0;3.9005,.2499,0;3.9061,-1.2495,0;-3.8993,6.7564,0;2.6024,1.0004,0;-2.5981,6.0114,0;2.6048,-2.0048,0;-3.9026,8.261,0;-1.3001,8.2647,0;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 CHEMBL5195180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.sdf

Formula	C₂₂H₂₄FN₃O₂
MW	381.45
InChIKey	PDHHVQUAPGIGGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
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	3.81
logP	3.6672
PSA	58.36
MR	108.594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.44873
PM7_Total_Energy_ev	-4639.61331
PM7_Electronic_Energy_ev	-37027.68434
PM7_Dipole_Debye	6.97514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	399.78
PM7_COSMO_Volue_cubic_ang	465.99
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.802743133425728
OPENEYE_Name	2-[3-[ethyl-[(3-fluorophenyl)methyl]amino]propyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCN(Cc3cccc(c3)F)CC)O
Canonical_SMILES	CCN(Cc1cccc(c1)F)CCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3
InChI_3D	1S/C22H24FN3O2/c1-2-25(16-17-7-5-8-18(23)15-17)13-6-14-26-22(28)12-11-20(24-26)19-9-3-4-10-21(19)27/h3-5,7-12,15,27H,2,6,13-14,16H2,1H3
AuxInfo	1/0/N:17,21,1,2,3,19,5,7,4,6,13,14,22,20,8,18,10,12,9,15,11,16,28,23,25,24,27,26/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;d13;s9s13;s14;;s10;;s19;s17;s19;d15;s16s20s23;s18s21s22;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:3.4679,-.0008,0;3.4723,-1.0008,0;-3.467,7.0077,0;2.6025,.5004,0;-2.5988,6.5114,0;2.6026,-1.5048,0;-3.4685,8.0129,0;-1.7335,8.0154,0;1.7327,-.0036,0;-1.732,7.0102,0;1.7284,-1.0087,0;-2.6017,8.5218,0;;-.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;-2.6032,9.5218,0;3.9005,.2499,0;3.9061,-1.2495,0;-3.8993,6.7564,0;2.6024,1.0004,0;-2.5981,6.0114,0;2.6048,-2.0048,0;-3.9026,8.261,0;-1.3001,8.2647,0;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	CHEMBL5195180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195180_p0.sdf