CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107054 (7493)

Formula C₂₂H₂₃F₂NO₄

MW 403.43

InChIKey BCKLKOYFMACAMZ-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.0429

PSA 86.63

MR 105.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.61725

PM7_Total_Energy_ev -5312.76362

PM7_Electronic_Energy_ev -40949.23086

PM7_Dipole_Debye 10.11789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 395.3

PM7_COSMO_Volue_cubic_ang 465.17

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 3.247607117709189

OPENEYE_Name 2,6-difluoro-4-[(7-hydroxy-1,1,4,4-tetramethyl-tetralin-6-carbonyl)amino]benzoic acid

SMILES c1c(c(cc2c1C(CCC2(C)C)(C)C)O)C(=O)Nc3cc(c(c(c3)F)C(=O)O)F

Canonical_SMILES O=C(c1cc2c(cc1O)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O

InChI 1/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)

AuxInfo 1/1/N:19,20,21,22,15,16,3,4,1,2,9,5,7,8,11,12,10,6,13,14,17,18,28,29,23,26,24,25,27/E:(1,2)(3,4)(7,8)(15,16)(23,24)(28,29)/F:19,20,21,22,15,16,3,4,1,2,9,5,7,8,11,12,10,6,13,14,17,18,28,29,23,26,24,27,25/E:(1,2)(3,4)(7,8)(15,16)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;s2d7;d3s4;d2s5;s3d6;d4s6;s5;s6;;s15;s7s15;s8s16;s17;s17;s18;s18;s9s13;d13;d14;s10;s14;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:.8679,-.4978,0;.8679,1.5135,0;-2.5967,-1.5049,0;-1.7292,-3.0077,0;;-3.4642,-3.0076,0;1.7371,0,0;1.7358,1.0057,0;-1.7292,-2.0025,0;0,1.0057,0;-3.4642,-2.0024,0;-2.5968,-3.5153,0;-.8653,-.5012,0;-4.3318,-3.505,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8639,-1.5012,0;-1.732,-.0025,0;-5.1963,-3.0024,0;-.8675,1.5032,0;-4.3347,-4.505,0;-4.3295,-1.5011,0;-2.5968,-4.5153,0;.8677,-.9978,0;.8679,2.0135,0;-2.5967,-1.0049,0;-1.2955,-3.2564,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.4305,-1.7506,0;-1.2998,1.2519,0;-4.7685,-4.7537,0;

Duplicates CHEMBL107054

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.sdf

Formula	C₂₂H₂₃F₂NO₄
MW	403.43
InChIKey	BCKLKOYFMACAMZ-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.0429
PSA	86.63
MR	105.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.61725
PM7_Total_Energy_ev	-5312.76362
PM7_Electronic_Energy_ev	-40949.23086
PM7_Dipole_Debye	10.11789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	395.3
PM7_COSMO_Volue_cubic_ang	465.17
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	3.247607117709189
OPENEYE_Name	2,6-difluoro-4-[(7-hydroxy-1,1,4,4-tetramethyl-tetralin-6-carbonyl)amino]benzoic acid
SMILES	c1c(c(cc2c1C(CCC2(C)C)(C)C)O)C(=O)Nc3cc(c(c(c3)F)C(=O)O)F
Canonical_SMILES	O=C(c1cc2c(cc1O)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O
InChI	1/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C22H23F2NO4/c1-21(2)5-6-22(3,4)14-10-17(26)12(9-13(14)21)19(27)25-11-7-15(23)18(20(28)29)16(24)8-11/h7-10,26H,5-6H2,1-4H3,(H,25,27)(H,28,29)
AuxInfo	1/1/N:19,20,21,22,15,16,3,4,1,2,9,5,7,8,11,12,10,6,13,14,17,18,28,29,23,26,24,25,27/E:(1,2)(3,4)(7,8)(15,16)(23,24)(28,29)/F:19,20,21,22,15,16,3,4,1,2,9,5,7,8,11,12,10,6,13,14,17,18,28,29,23,26,24,27,25/E:(1,2)(3,4)(7,8)(15,16)(23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;s2d7;d3s4;d2s5;s3d6;d4s6;s5;s6;;s15;s7s15;s8s16;s17;s17;s18;s18;s9s13;d13;d14;s10;s14;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:.8679,-.4978,0;.8679,1.5135,0;-2.5967,-1.5049,0;-1.7292,-3.0077,0;;-3.4642,-3.0076,0;1.7371,0,0;1.7358,1.0057,0;-1.7292,-2.0025,0;0,1.0057,0;-3.4642,-2.0024,0;-2.5968,-3.5153,0;-.8653,-.5012,0;-4.3318,-3.505,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8639,-1.5012,0;-1.732,-.0025,0;-5.1963,-3.0024,0;-.8675,1.5032,0;-4.3347,-4.505,0;-4.3295,-1.5011,0;-2.5968,-4.5153,0;.8677,-.9978,0;.8679,2.0135,0;-2.5967,-1.0049,0;-1.2955,-3.2564,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.4305,-1.7506,0;-1.2998,1.2519,0;-4.7685,-4.7537,0;
Duplicates	CHEMBL107054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107054.sdf