CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187865 (2529803)

Formula C₂₄H₂₅F₄N₃O₄

MW 495.48

InChIKey JBQWLEPVSMBVRS-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.8366

PSA 98.74

MR 117.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.61972

PM7_Total_Energy_ev -6887.72965

PM7_Electronic_Energy_ev -58557.08968

PM7_Dipole_Debye 9.67398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 446.26

PM7_COSMO_Volue_cubic_ang 562.73

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 3.3140691114245415

OPENEYE_Name ~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide

SMILES c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC3CCCCC3)C(F)(F)F

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C(F)(F)F)CC(=O)NC1CCCCC1

InChI 1/C24H25F4N3O4/c25-20-12-15(22(33)30-35)10-11-16(20)13-31(14-21(32)29-17-6-2-1-3-7-17)23(34)18-8-4-5-9-19(18)24(26,27)28/h4-5,8-12,17,35H,1-3,6-7,13-14H2,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C24H25F4N3O4/c25-20-12-15(22(33)30-35)10-11-16(20)13-31(14-21(32)29-17-6-2-1-3-7-17)23(34)18-8-4-5-9-19(18)24(26,27)28/h4-5,8-12,17,35H,1-3,6-7,13-14H2,(H,29,32)(H,30,33)

AuxInfo 1/1/N:16,17,18,1,2,19,20,3,5,4,6,7,22,23,8,11,21,9,10,12,15,13,14,24,32,33,34,35,26,25,27,30,28,29,31/E:(2,3)(6,7)(26,27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19s20;s11;s15;s10;s13;s15s21;s14s22s23;d13;d14;d15;s25;s12;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s25;s26;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3656,-2.3768,0;-.8675,1.5027,0;2.3686,-1.3768,0;4.1007,-2.387,0;3.2272,-2.8844,0;.8675,1.5027,0;0,2.0104,0;3.2421,-.8793,0;4.1125,-1.3819,0;3.2198,-3.8844,0;2.3856,2.3732,0;4.9852,2.8656,0;9.3459,2.8747,0;8.7016,2.1099,0;9.0113,3.8171,0;7.7125,2.2893,0;8.0222,3.9965,0;7.3678,3.2335,0;3.2472,.8707,0;4.1177,2.3681,0;0,3.0104,0;4.0822,-4.3907,0;5.8497,2.363,0;3.2502,1.8707,0;2.3502,-4.378,0;2.3886,3.3732,0;4.9881,3.8656,0;4.0748,-5.3907,0;4.9815,-.887,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9311,-2.6242,0;-1.3012,1.7514,0;1.9367,-1.1248,0;4.5315,-2.6408,0;9.7804,3.1221,0;9.6658,2.4904,0;9.1339,1.8586,0;8.5287,1.6408,0;9.0142,4.3171,0;9.5043,3.9005,0;7.7111,1.7893,0;7.22,2.203,0;7.5914,4.2503,0;8.1965,4.4651,0;7.0491,3.6188,0;3.7472,.8692,0;2.7472,.8722,0;3.8689,2.8019,0;4.3664,1.9344,0;4.517,-4.1439,0;5.8482,1.863,0;4.506,-5.6439,0;

Duplicates CHEMBL5187865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.sdf

Formula	C₂₄H₂₅F₄N₃O₄
MW	495.48
InChIKey	JBQWLEPVSMBVRS-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.8366
PSA	98.74
MR	117.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.61972
PM7_Total_Energy_ev	-6887.72965
PM7_Electronic_Energy_ev	-58557.08968
PM7_Dipole_Debye	9.67398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	446.26
PM7_COSMO_Volue_cubic_ang	562.73
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	3.3140691114245415
OPENEYE_Name	~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide
SMILES	c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC3CCCCC3)C(F)(F)F
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C(F)(F)F)CC(=O)NC1CCCCC1
InChI	1/C24H25F4N3O4/c25-20-12-15(22(33)30-35)10-11-16(20)13-31(14-21(32)29-17-6-2-1-3-7-17)23(34)18-8-4-5-9-19(18)24(26,27)28/h4-5,8-12,17,35H,1-3,6-7,13-14H2,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C24H25F4N3O4/c25-20-12-15(22(33)30-35)10-11-16(20)13-31(14-21(32)29-17-6-2-1-3-7-17)23(34)18-8-4-5-9-19(18)24(26,27)28/h4-5,8-12,17,35H,1-3,6-7,13-14H2,(H,29,32)(H,30,33)
AuxInfo	1/1/N:16,17,18,1,2,19,20,3,5,4,6,7,22,23,8,11,21,9,10,12,15,13,14,24,32,33,34,35,26,25,27,30,28,29,31/E:(2,3)(6,7)(26,27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19s20;s11;s15;s10;s13;s15s21;s14s22s23;d13;d14;d15;s25;s12;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s25;s26;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3656,-2.3768,0;-.8675,1.5027,0;2.3686,-1.3768,0;4.1007,-2.387,0;3.2272,-2.8844,0;.8675,1.5027,0;0,2.0104,0;3.2421,-.8793,0;4.1125,-1.3819,0;3.2198,-3.8844,0;2.3856,2.3732,0;4.9852,2.8656,0;9.3459,2.8747,0;8.7016,2.1099,0;9.0113,3.8171,0;7.7125,2.2893,0;8.0222,3.9965,0;7.3678,3.2335,0;3.2472,.8707,0;4.1177,2.3681,0;0,3.0104,0;4.0822,-4.3907,0;5.8497,2.363,0;3.2502,1.8707,0;2.3502,-4.378,0;2.3886,3.3732,0;4.9881,3.8656,0;4.0748,-5.3907,0;4.9815,-.887,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9311,-2.6242,0;-1.3012,1.7514,0;1.9367,-1.1248,0;4.5315,-2.6408,0;9.7804,3.1221,0;9.6658,2.4904,0;9.1339,1.8586,0;8.5287,1.6408,0;9.0142,4.3171,0;9.5043,3.9005,0;7.7111,1.7893,0;7.22,2.203,0;7.5914,4.2503,0;8.1965,4.4651,0;7.0491,3.6188,0;3.7472,.8692,0;2.7472,.8722,0;3.8689,2.8019,0;4.3664,1.9344,0;4.517,-4.1439,0;5.8482,1.863,0;4.506,-5.6439,0;
Duplicates	CHEMBL5187865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187865.sdf