CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193283 (2535767)

Formula C₂₄H₂₀F₄N₂O₂

MW 444.43

InChIKey GXMFNZRLSVZUJB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.5322

PSA 62.22

MR 111.751

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.88283

PM7_Total_Energy_ev -6042.61443

PM7_Electronic_Energy_ev -45213.09171

PM7_Dipole_Debye 4.90865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 437.57

PM7_COSMO_Volue_cubic_ang 505.93

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.4200007836990594

OPENEYE_Name ~{N}-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridyl]phenyl]cyclobutanecarboxamide

SMILES c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(CCC3)C(=O)Nc4ccc(cc4)F

Canonical_SMILES OCc1cc(ncc1c1ccc(cc1)C1(CCC1)C(=O)Nc1ccc(cc1)F)C(F)(F)F

InChI 1/C24H20F4N2O2/c25-18-6-8-19(9-7-18)30-22(32)23(10-1-11-23)17-4-2-15(3-5-17)20-13-29-21(24(26,27)28)12-16(20)14-31/h2-9,12-13,31H,1,10-11,14H2,(H,30,32)/f/h30H

InChI_3D 1S/C24H20F4N2O2/c25-18-6-8-19(9-7-18)30-22(32)23(10-1-11-23)17-4-2-15(3-5-17)20-13-29-21(24(26,27)28)12-16(20)14-31/h2-9,12-13,31H,1,10-11,14H2,(H,30,32)

AuxInfo 1/1/N:19,1,2,3,4,7,8,5,6,20,21,9,10,23,11,14,13,16,15,12,17,18,22,24,29,30,31,32,25,26,28,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d10s11;s3d4;d9s12;s5d6;s7d8;s9;;;s19;s19;s13s18s20s21;s14;s17;s10d17;s15s18;d18;s23;s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s23;s23;s26;s28;/rC:3.2471,.1216,0;2.3774,-1.3797,0;4.1169,-.3823,0;3.2472,-1.8836,0;5.2572,-6.3763,0;3.7559,-5.5066,0;4.7533,-7.2461,0;3.252,-6.3764,0;-.8675,.4975,0;.8675,1.5027,0;2.3818,-.3797,0;.8675,.4975,0;4.1214,-1.3874,0;;4.7559,-5.5109,0;3.7482,-7.2505,0;-.8675,1.5027,0;4.7584,-3.7789,0;7.0022,-1.9006,0;6.1369,-1.3993,0;6.5009,-2.7659,0;5.6356,-2.2646,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;5.2572,-4.6456,0;3.7584,-3.7774,0;0,-2,0;3.247,-8.1158,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.2471,.6216,0;1.9437,-1.6285,0;4.5495,-.1316,0;3.245,-2.3836,0;5.7572,-6.3763,0;3.5072,-5.0729,0;5.004,-7.6787,0;2.7521,-6.3742,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4348,-2.1512,0;7.2528,-1.4679,0;6.3875,-.9667,0;5.7043,-1.1487,0;6.2503,-3.1985,0;6.9336,-3.0165,0;-.5,-1,0;.5,-1,0;5.7572,-4.6464,0;-.433,-2.25,0;

Duplicates CHEMBL5193283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.sdf

Formula	C₂₄H₂₀F₄N₂O₂
MW	444.43
InChIKey	GXMFNZRLSVZUJB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.5322
PSA	62.22
MR	111.751
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.88283
PM7_Total_Energy_ev	-6042.61443
PM7_Electronic_Energy_ev	-45213.09171
PM7_Dipole_Debye	4.90865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	437.57
PM7_COSMO_Volue_cubic_ang	505.93
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.4200007836990594
OPENEYE_Name	~{N}-(4-fluorophenyl)-1-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridyl]phenyl]cyclobutanecarboxamide
SMILES	c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(CCC3)C(=O)Nc4ccc(cc4)F
Canonical_SMILES	OCc1cc(ncc1c1ccc(cc1)C1(CCC1)C(=O)Nc1ccc(cc1)F)C(F)(F)F
InChI	1/C24H20F4N2O2/c25-18-6-8-19(9-7-18)30-22(32)23(10-1-11-23)17-4-2-15(3-5-17)20-13-29-21(24(26,27)28)12-16(20)14-31/h2-9,12-13,31H,1,10-11,14H2,(H,30,32)/f/h30H
InChI_3D	1S/C24H20F4N2O2/c25-18-6-8-19(9-7-18)30-22(32)23(10-1-11-23)17-4-2-15(3-5-17)20-13-29-21(24(26,27)28)12-16(20)14-31/h2-9,12-13,31H,1,10-11,14H2,(H,30,32)
AuxInfo	1/1/N:19,1,2,3,4,7,8,5,6,20,21,9,10,23,11,14,13,16,15,12,17,18,22,24,29,30,31,32,25,26,28,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(26,27,28)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d10s11;s3d4;d9s12;s5d6;s7d8;s9;;;s19;s19;s13s18s20s21;s14;s17;s10d17;s15s18;d18;s23;s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s23;s23;s26;s28;/rC:3.2471,.1216,0;2.3774,-1.3797,0;4.1169,-.3823,0;3.2472,-1.8836,0;5.2572,-6.3763,0;3.7559,-5.5066,0;4.7533,-7.2461,0;3.252,-6.3764,0;-.8675,.4975,0;.8675,1.5027,0;2.3818,-.3797,0;.8675,.4975,0;4.1214,-1.3874,0;;4.7559,-5.5109,0;3.7482,-7.2505,0;-.8675,1.5027,0;4.7584,-3.7789,0;7.0022,-1.9006,0;6.1369,-1.3993,0;6.5009,-2.7659,0;5.6356,-2.2646,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;5.2572,-4.6456,0;3.7584,-3.7774,0;0,-2,0;3.247,-8.1158,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.2471,.6216,0;1.9437,-1.6285,0;4.5495,-.1316,0;3.245,-2.3836,0;5.7572,-6.3763,0;3.5072,-5.0729,0;5.004,-7.6787,0;2.7521,-6.3742,0;-1.3001,.2469,0;1.3012,1.7514,0;7.4348,-2.1512,0;7.2528,-1.4679,0;6.3875,-.9667,0;5.7043,-1.1487,0;6.2503,-3.1985,0;6.9336,-3.0165,0;-.5,-1,0;.5,-1,0;5.7572,-4.6464,0;-.433,-2.25,0;
Duplicates	CHEMBL5193283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193283.sdf