CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190793_p7 (2533054)

Formula C₂₆H₃₃FN₃O₂

MW 438.57

InChIKey WBWKDFWXIROZHB-QVFPQXSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.59

logP 3.7288

PSA 59.56

MR 129.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.05835

PM7_Total_Energy_ev -5247.04823

PM7_Electronic_Energy_ev -50068.36746

PM7_Dipole_Debye 17.07

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.981

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 421.26

PM7_COSMO_Volue_cubic_ang 577.93

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 10.981

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -7.444

PM7_Electronigativity_ev 7.444

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 7.833352558665536

OPENEYE_Name (~{S})-ethyl-[(3-fluorophenyl)methyl]-[6-[3-(2-hydroxy-5-methyl-phenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium

SMILES c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)C

Canonical_SMILES CC[N@H+](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/p+1/fC26H33FN3O2/h29H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4723,-1.0008,0;2.6026,-1.5048,0;4.0052,9.0101,0;2.6025,.5004,0;2.5039,8.1404,0;1.7327,-.0036,0;3.4679,-.0008,0;2,9.0102,0;1.7284,-1.0087,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3331,.5006,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;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;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9061,-1.2495,0;2.6048,-2.0048,0;4.5052,9.0123,0;2.6024,1.0004,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;4.0824,.9332,0;4.5838,.0679,0;4.7657,.7512,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.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;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;.8639,-2.0101,0;-.5,9.0102,0;

Duplicates CHEMBL5190793_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.sdf

Formula	C₂₆H₃₃FN₃O₂
MW	438.57
InChIKey	WBWKDFWXIROZHB-QVFPQXSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.59
logP	3.7288
PSA	59.56
MR	129.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.05835
PM7_Total_Energy_ev	-5247.04823
PM7_Electronic_Energy_ev	-50068.36746
PM7_Dipole_Debye	17.07
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.981
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	421.26
PM7_COSMO_Volue_cubic_ang	577.93
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	10.981
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-7.444
PM7_Electronigativity_ev	7.444
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	7.833352558665536
OPENEYE_Name	(~{S})-ethyl-[(3-fluorophenyl)methyl]-[6-[3-(2-hydroxy-5-methyl-phenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium
SMILES	c1cc(cc(c1)F)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)C
Canonical_SMILES	CC[N@H+](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/p+1/fC26H33FN3O2/h29H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.5013,9.8799,0;2.5013,9.8755,0;3.4723,-1.0008,0;2.6026,-1.5048,0;4.0052,9.0101,0;2.6025,.5004,0;2.5039,8.1404,0;1.7327,-.0036,0;3.4679,-.0008,0;2,9.0102,0;1.7284,-1.0087,0;3.509,8.1359,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3331,.5006,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;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;4.0103,7.2706,0;3.75,10.3136,0;2.2506,10.3082,0;3.9061,-1.2495,0;2.6048,-2.0048,0;4.5052,9.0123,0;2.6024,1.0004,0;2.2532,7.7078,0;0,-.5,0;-1.3001,.247,0;4.0824,.9332,0;4.5838,.0679,0;4.7657,.7512,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.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;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;.8639,-2.0101,0;-.5,9.0102,0;
Duplicates	CHEMBL5190793_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190793_p7.sdf