CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197066 (2539914)

Formula C₂₁H₂₃ClFN₃O₄

MW 435.88

InChIKey QEULZAPKCPGNFD-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 54

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 3.27

logP 3.937

PSA 98.74

MR 109.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.28637

PM7_Total_Energy_ev -5361.54371

PM7_Electronic_Energy_ev -44266.35673

PM7_Dipole_Debye 8.98504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 411.24

PM7_COSMO_Volue_cubic_ang 513.02

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 3.245065982746561

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

SMILES c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC(C)(C)C)Cl

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1Cl)CC(=O)NC(C)(C)C

InChI 1/C21H23ClFN3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C21H23ClFN3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)

AuxInfo 1/1/N:16,17,18,1,2,3,6,4,5,7,19,20,8,10,9,12,11,15,13,14,21,30,29,23,22,24,27,25,26,28/E:(1,2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3;s5;s7d10;d6s9;s8;s9;;;;;s10;s15;s16s17s18;s13;s15s21;s14s19s20;d13;d14;d15;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9911,5.8708,0;4.1236,5.3733,0;-.8675,1.5027,0;5.8586,4.3681,0;5.8586,5.3733,0;.8675,1.5027,0;4.1236,4.3681,0;4.9911,3.8604,0;0,2.0104,0;6.7239,5.8746,0;2.3856,2.3732,0;.6595,4.3783,0;-1.0667,6.3834,0;-.7047,5.0163,0;.3004,6.7454,0;3.2561,3.8707,0;1.524,3.8758,0;-.2021,5.8809,0;7.5906,5.3758,0;.6624,5.3783,0;2.3886,3.3732,0;6.7224,6.8746,0;3.2502,1.8707,0;-.208,3.8809,0;8.4559,5.8771,0;4.9911,2.8604,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.9911,6.3708,0;3.6909,5.6239,0;-1.3012,1.7514,0;6.2923,4.1194,0;-.8154,6.8157,0;-1.3179,5.9512,0;-1.4989,6.6347,0;-.2724,4.7651,0;-1.1369,5.2676,0;-.9559,4.5841,0;.7327,6.4941,0;-.1318,6.9967,0;.5517,7.1777,0;3.0073,4.3044,0;3.5048,3.4369,0;1.2727,3.4435,0;1.7753,4.308,0;7.5913,4.8758,0;1.0962,5.627,0;8.8893,5.6277,0;

Duplicates CHEMBL5197066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.sdf

Formula	C₂₁H₂₃ClFN₃O₄
MW	435.88
InChIKey	QEULZAPKCPGNFD-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	54
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	3.27
logP	3.937
PSA	98.74
MR	109.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.28637
PM7_Total_Energy_ev	-5361.54371
PM7_Electronic_Energy_ev	-44266.35673
PM7_Dipole_Debye	8.98504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	411.24
PM7_COSMO_Volue_cubic_ang	513.02
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	3.245065982746561
OPENEYE_Name	~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-2-chloro-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC(C)(C)C)Cl
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1Cl)CC(=O)NC(C)(C)C
InChI	1/C21H23ClFN3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C21H23ClFN3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)
AuxInfo	1/1/N:16,17,18,1,2,3,6,4,5,7,19,20,8,10,9,12,11,15,13,14,21,30,29,23,22,24,27,25,26,28/E:(1,2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3;s5;s7d10;d6s9;s8;s9;;;;;s10;s15;s16s17s18;s13;s15s21;s14s19s20;d13;d14;d15;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9911,5.8708,0;4.1236,5.3733,0;-.8675,1.5027,0;5.8586,4.3681,0;5.8586,5.3733,0;.8675,1.5027,0;4.1236,4.3681,0;4.9911,3.8604,0;0,2.0104,0;6.7239,5.8746,0;2.3856,2.3732,0;.6595,4.3783,0;-1.0667,6.3834,0;-.7047,5.0163,0;.3004,6.7454,0;3.2561,3.8707,0;1.524,3.8758,0;-.2021,5.8809,0;7.5906,5.3758,0;.6624,5.3783,0;2.3886,3.3732,0;6.7224,6.8746,0;3.2502,1.8707,0;-.208,3.8809,0;8.4559,5.8771,0;4.9911,2.8604,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.9911,6.3708,0;3.6909,5.6239,0;-1.3012,1.7514,0;6.2923,4.1194,0;-.8154,6.8157,0;-1.3179,5.9512,0;-1.4989,6.6347,0;-.2724,4.7651,0;-1.1369,5.2676,0;-.9559,4.5841,0;.7327,6.4941,0;-.1318,6.9967,0;.5517,7.1777,0;3.0073,4.3044,0;3.5048,3.4369,0;1.2727,3.4435,0;1.7753,4.308,0;7.5913,4.8758,0;1.0962,5.627,0;8.8893,5.6277,0;
Duplicates	CHEMBL5197066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197066.sdf