CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194945 (2537603)

Formula C₂₃H₂₈FN₃O₄

MW 429.49

InChIKey LIGKRRKHAZHXEC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

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 3.25

logP 3.9004

PSA 98.74

MR 114.71

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.43186

PM7_Total_Energy_ev -5408.28485

PM7_Electronic_Energy_ev -46382.58305

PM7_Dipole_Debye 8.69215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 433.44

PM7_COSMO_Volue_cubic_ang 531.18

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.212455058503723

OPENEYE_Name ~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-benzamide

SMILES c1cc(c(cc1C(=O)NO)F)CN(C(=O)c2cc(cc(c2)C)C)CC(=O)NC(C)(C)C

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1cc(C)cc(c1)C)CC(=O)NC(C)(C)C

InChI 1/C23H28FN3O4/c1-14-8-15(2)10-18(9-14)22(30)27(13-20(28)25-23(3,4)5)12-17-7-6-16(11-19(17)24)21(29)26-31/h6-11,31H,12-13H2,1-5H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C23H28FN3O4/c1-14-8-15(2)10-18(9-14)22(30)27(13-20(28)25-23(3,4)5)12-17-7-6-16(11-19(17)24)21(29)26-31/h6-11,31H,12-13H2,1-5H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:16,17,18,19,20,1,2,6,3,4,5,21,22,10,11,7,9,8,12,15,13,14,23,31,25,24,26,29,27,28,30/E:(1,2)(3,4,5)(9,10)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s2;s3d6;d4s6;s5d9;s7;s8;;s10;s11;;;;s9;s15;s18s19s20;s13;s15s23;s14s21s22;d13;d14;d15;s24;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s30;/rC:;-.8675,.4975,0;-4.3389,3.4925,0;-5.2043,1.9886,0;.8675,1.5027,0;-6.0741,3.4898,0;.8675,.4975,0;-4.3345,2.4925,0;-.8675,1.5027,0;-5.2043,3.9937,0;-6.0785,2.4847,0;0,2.0104,0;1.7328,-.0038,0;-3.467,1.995,0;-2.6084,4.4976,0;-5.2043,4.9937,0;-6.9438,1.9834,0;-1.7498,7.0001,0;-2.7468,5.9972,0;-.7468,6.0031,0;-1.735,2.0001,0;-2.6054,3.4976,0;-1.7468,6.0001,0;2.5995,.495,0;-1.7438,5.0001,0;-2.6025,2.4976,0;1.7313,-1.0038,0;-3.4641,.995,0;-3.4759,4.995,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.9063,3.7431,0;-5.2021,1.4886,0;1.3012,1.7514,0;-6.5067,3.7405,0;-5.7043,4.9937,0;-4.7043,4.9938,0;-5.2044,5.4937,0;-7.1944,2.416,0;-7.3764,1.7327,0;-6.6931,1.5508,0;-1.2498,7.0016,0;-2.2497,6.9986,0;-1.7512,7.5001,0;-2.7483,6.4972,0;-2.7453,5.4972,0;-3.2468,5.9957,0;-.7453,5.5031,0;-.7483,6.5031,0;-.2468,6.0046,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;-2.1054,3.4991,0;2.6003,.995,0;-1.3101,4.7514,0;3.8982,.2431,0;

Duplicates CHEMBL5194945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.sdf

Formula	C₂₃H₂₈FN₃O₄
MW	429.49
InChIKey	LIGKRRKHAZHXEC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
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	3.25
logP	3.9004
PSA	98.74
MR	114.71
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.43186
PM7_Total_Energy_ev	-5408.28485
PM7_Electronic_Energy_ev	-46382.58305
PM7_Dipole_Debye	8.69215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	433.44
PM7_COSMO_Volue_cubic_ang	531.18
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.212455058503723
OPENEYE_Name	~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-benzamide
SMILES	c1cc(c(cc1C(=O)NO)F)CN(C(=O)c2cc(cc(c2)C)C)CC(=O)NC(C)(C)C
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1cc(C)cc(c1)C)CC(=O)NC(C)(C)C
InChI	1/C23H28FN3O4/c1-14-8-15(2)10-18(9-14)22(30)27(13-20(28)25-23(3,4)5)12-17-7-6-16(11-19(17)24)21(29)26-31/h6-11,31H,12-13H2,1-5H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C23H28FN3O4/c1-14-8-15(2)10-18(9-14)22(30)27(13-20(28)25-23(3,4)5)12-17-7-6-16(11-19(17)24)21(29)26-31/h6-11,31H,12-13H2,1-5H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:16,17,18,19,20,1,2,6,3,4,5,21,22,10,11,7,9,8,12,15,13,14,23,31,25,24,26,29,27,28,30/E:(1,2)(3,4,5)(9,10)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s2;s3d6;d4s6;s5d9;s7;s8;;s10;s11;;;;s9;s15;s18s19s20;s13;s15s23;s14s21s22;d13;d14;d15;s24;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s30;/rC:;-.8675,.4975,0;-4.3389,3.4925,0;-5.2043,1.9886,0;.8675,1.5027,0;-6.0741,3.4898,0;.8675,.4975,0;-4.3345,2.4925,0;-.8675,1.5027,0;-5.2043,3.9937,0;-6.0785,2.4847,0;0,2.0104,0;1.7328,-.0038,0;-3.467,1.995,0;-2.6084,4.4976,0;-5.2043,4.9937,0;-6.9438,1.9834,0;-1.7498,7.0001,0;-2.7468,5.9972,0;-.7468,6.0031,0;-1.735,2.0001,0;-2.6054,3.4976,0;-1.7468,6.0001,0;2.5995,.495,0;-1.7438,5.0001,0;-2.6025,2.4976,0;1.7313,-1.0038,0;-3.4641,.995,0;-3.4759,4.995,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.9063,3.7431,0;-5.2021,1.4886,0;1.3012,1.7514,0;-6.5067,3.7405,0;-5.7043,4.9937,0;-4.7043,4.9938,0;-5.2044,5.4937,0;-7.1944,2.416,0;-7.3764,1.7327,0;-6.6931,1.5508,0;-1.2498,7.0016,0;-2.2497,6.9986,0;-1.7512,7.5001,0;-2.7483,6.4972,0;-2.7453,5.4972,0;-3.2468,5.9957,0;-.7453,5.5031,0;-.7483,6.5031,0;-.2468,6.0046,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;-2.1054,3.4991,0;2.6003,.995,0;-1.3101,4.7514,0;3.8982,.2431,0;
Duplicates	CHEMBL5194945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194945.sdf