CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190793_p0 (2533053)

Formula C₂₆H₃₂FN₃O₂

MW 437.56

InChIKey WBWKDFWXIROZHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.59

logP 5.1459

PSA 58.36

MR 127.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.826

PM7_Total_Energy_ev -5239.4259

PM7_Electronic_Energy_ev -49778.53335

PM7_Dipole_Debye 2.00872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 423.49

PM7_COSMO_Volue_cubic_ang 565.99

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.929838101265823

OPENEYE_Name 2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxy-5-methyl-phenyl)pyridazin-3-one

SMILES c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)C

Canonical_SMILES CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(C)ccc1O

InChI 1/C26H32FN3O2/c1-3-29(19-21-9-8-10-22(27)18-21)15-6-4-5-7-16-30-26(32)14-12-24(28-30)23-17-20(2)11-13-25(23)31/h8-14,17-18,31H,3-7,15-16,19H2,1-2H3

InChI_3D 1S/C26H32FN3O2/c1-3-29(19-21-9-8-10-22(27)18-21)15-6-4-5-7-16-30-26(32)14-12-24(28-30)23-17-20(2)11-13-25(23)31/h8-14,17-18,31H,3-7,15-16,19H2,1-2H3

AuxInfo 1/0/N:18,17,25,21,20,23,22,1,2,5,3,13,4,14,26,24,6,7,19,9,10,12,8,15,11,16,32,27,29,28,31,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7;s4d8;d5s7;;d13;s8s13;s14;s9;;s10;;s20;s20;s21;s22;s18;s23;d15;s16s24s27;s19s25s26;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4723,-1.0008,0;2.6026,-1.5048,0;-3.4685,11.0129,0;2.6025,.5004,0;-1.7335,11.0154,0;1.7327,-.0036,0;3.4679,-.0008,0;-1.732,10.0102,0;1.7284,-1.0087,0;-2.6017,11.5218,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3331,.5006,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9061,-1.2495,0;2.6048,-2.0048,0;-3.9026,11.261,0;2.6024,1.0004,0;-1.3001,11.2647,0;0,-.5,0;-1.3001,.247,0;4.0824,.9332,0;4.5838,.0679,0;4.7657,.7512,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.5,5.0102,0;-.5,5.0102,0;-.5,6.0102,0;.5,6.0102,0;.5,4.0102,0;-.5,4.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5190793_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.sdf

Formula	C₂₆H₃₂FN₃O₂
MW	437.56
InChIKey	WBWKDFWXIROZHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.59
logP	5.1459
PSA	58.36
MR	127.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.826
PM7_Total_Energy_ev	-5239.4259
PM7_Electronic_Energy_ev	-49778.53335
PM7_Dipole_Debye	2.00872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	423.49
PM7_COSMO_Volue_cubic_ang	565.99
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.929838101265823
OPENEYE_Name	2-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-(2-hydroxy-5-methyl-phenyl)pyridazin-3-one
SMILES	c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)C
Canonical_SMILES	CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(C)ccc1O
InChI	1/C26H32FN3O2/c1-3-29(19-21-9-8-10-22(27)18-21)15-6-4-5-7-16-30-26(32)14-12-24(28-30)23-17-20(2)11-13-25(23)31/h8-14,17-18,31H,3-7,15-16,19H2,1-2H3
InChI_3D	1S/C26H32FN3O2/c1-3-29(19-21-9-8-10-22(27)18-21)15-6-4-5-7-16-30-26(32)14-12-24(28-30)23-17-20(2)11-13-25(23)31/h8-14,17-18,31H,3-7,15-16,19H2,1-2H3
AuxInfo	1/0/N:18,17,25,21,20,23,22,1,2,5,3,13,4,14,26,24,6,7,19,9,10,12,8,15,11,16,32,27,29,28,31,30/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7;s4d8;d5s7;;d13;s8s13;s14;s9;;s10;;s20;s20;s21;s22;s18;s23;d15;s16s24s27;s19s25s26;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4723,-1.0008,0;2.6026,-1.5048,0;-3.4685,11.0129,0;2.6025,.5004,0;-1.7335,11.0154,0;1.7327,-.0036,0;3.4679,-.0008,0;-1.732,10.0102,0;1.7284,-1.0087,0;-2.6017,11.5218,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3331,.5006,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9061,-1.2495,0;2.6048,-2.0048,0;-3.9026,11.261,0;2.6024,1.0004,0;-1.3001,11.2647,0;0,-.5,0;-1.3001,.247,0;4.0824,.9332,0;4.5838,.0679,0;4.7657,.7512,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.5,5.0102,0;-.5,5.0102,0;-.5,6.0102,0;.5,6.0102,0;.5,4.0102,0;-.5,4.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5190793_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p0.sdf