CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191538 (2533875)

Formula C₂₂H₁₉ClFN₃O₃

MW 427.86

InChIKey FTPMEMJVJWKNTN-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6787

PSA 78.51

MR 118.646

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.85014

PM7_Total_Energy_ev -5135.88906

PM7_Electronic_Energy_ev -39535.19497

PM7_Dipole_Debye 6.53617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 415.1

PM7_COSMO_Volue_cubic_ang 473.17

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.228910220994475

OPENEYE_Name (~{E})-~{N}-(4-chloro-3-fluoro-phenyl)-4-oxo-4-[(3~{R})-2-oxospiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-1'-yl]but-2-enamide

SMILES c1ccc2c(c1)CC3(C(=O)N2)CCCN3C(=O)C=CC(=O)Nc4ccc(c(c4)F)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)F)Cl)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O

InChI 1/C22H19ClFN3O3/c23-16-7-6-15(12-17(16)24)25-19(28)8-9-20(29)27-11-3-10-22(27)13-14-4-1-2-5-18(14)26-21(22)30/h1-2,4-9,12H,3,10-11,13H2,(H,25,28)(H,26,30)/f/h25-26H

InChI_3D 1S/C22H19ClFN3O3/c23-16-7-6-15(12-17(16)24)25-19(28)8-9-20(29)27-11-3-10-22(27)13-14-4-1-2-5-18(14)26-21(22)30/h1-2,4-9,12H,3,10-11,13H2,(H,25,28)(H,26,30)/b9-8+/t22-/m1/s1

AuxInfo 1/1/N:1,2,19,3,4,5,6,15,14,20,21,7,18,8,10,12,11,9,17,16,13,22,30,29,25,23,24,28,27,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;s6d11;;;w14;s14;s15;s8;;s19;s19;s13s18s20;s9s13;s16s21s22;s10s17;d13;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:-2.2817,-9.1641,0;-1.3306,-8.8551,0;-3.0248,-8.4949,0;-1.1227,-7.8769,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.8169,-7.5168,0;-1.8658,-7.2078,0;;.8675,1.5027,0;0,2.0104,0;-2.4011,-5.5605,0;-1.7321,-3,0;-.866,-2.5,0;-1.7321,-4,0;-.866,-1.5,0;-3.56,-6.8477,0;-4.8303,-5.2114,0;-4.3303,-6.0774,0;-4.1611,-4.4683,0;-3.3521,-5.8695,0;-1.6579,-6.2296,0;-3.2476,-4.875,0;0,-1,0;-2.1932,-4.5824,0;-.866,-4.5,0;-1.7321,-1,0;1.735,2.0001,0;0,3.0104,0;-2.3856,-9.6532,0;-.959,-9.1896,0;-3.5003,-8.6495,0;-.6472,-7.7224,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1651,-2.75,0;-.433,-2.75,0;-3.825,-7.2717,0;-4.0236,-6.6604,0;-5.2348,-5.5053,0;-5.1648,-4.8398,0;-4.1758,-6.553,0;-4.787,-6.2808,0;-4.5656,-4.1744,0;-3.9111,-4.0353,0;-1.1824,-6.0751,0;.433,-1.25,0;

Duplicates CHEMBL5191538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.sdf

Formula	C₂₂H₁₉ClFN₃O₃
MW	427.86
InChIKey	FTPMEMJVJWKNTN-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6787
PSA	78.51
MR	118.646
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.85014
PM7_Total_Energy_ev	-5135.88906
PM7_Electronic_Energy_ev	-39535.19497
PM7_Dipole_Debye	6.53617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	415.1
PM7_COSMO_Volue_cubic_ang	473.17
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.228910220994475
OPENEYE_Name	(~{E})-~{N}-(4-chloro-3-fluoro-phenyl)-4-oxo-4-[(3~{R})-2-oxospiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-1'-yl]but-2-enamide
SMILES	c1ccc2c(c1)CC3(C(=O)N2)CCCN3C(=O)C=CC(=O)Nc4ccc(c(c4)F)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)Cl)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O
InChI	1/C22H19ClFN3O3/c23-16-7-6-15(12-17(16)24)25-19(28)8-9-20(29)27-11-3-10-22(27)13-14-4-1-2-5-18(14)26-21(22)30/h1-2,4-9,12H,3,10-11,13H2,(H,25,28)(H,26,30)/f/h25-26H
InChI_3D	1S/C22H19ClFN3O3/c23-16-7-6-15(12-17(16)24)25-19(28)8-9-20(29)27-11-3-10-22(27)13-14-4-1-2-5-18(14)26-21(22)30/h1-2,4-9,12H,3,10-11,13H2,(H,25,28)(H,26,30)/b9-8+/t22-/m1/s1
AuxInfo	1/1/N:1,2,19,3,4,5,6,15,14,20,21,7,18,8,10,12,11,9,17,16,13,22,30,29,25,23,24,28,27,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;s6d11;;;w14;s14;s15;s8;;s19;s19;s13s18s20;s9s13;s16s21s22;s10s17;d13;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:-2.2817,-9.1641,0;-1.3306,-8.8551,0;-3.0248,-8.4949,0;-1.1227,-7.8769,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.8169,-7.5168,0;-1.8658,-7.2078,0;;.8675,1.5027,0;0,2.0104,0;-2.4011,-5.5605,0;-1.7321,-3,0;-.866,-2.5,0;-1.7321,-4,0;-.866,-1.5,0;-3.56,-6.8477,0;-4.8303,-5.2114,0;-4.3303,-6.0774,0;-4.1611,-4.4683,0;-3.3521,-5.8695,0;-1.6579,-6.2296,0;-3.2476,-4.875,0;0,-1,0;-2.1932,-4.5824,0;-.866,-4.5,0;-1.7321,-1,0;1.735,2.0001,0;0,3.0104,0;-2.3856,-9.6532,0;-.959,-9.1896,0;-3.5003,-8.6495,0;-.6472,-7.7224,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1651,-2.75,0;-.433,-2.75,0;-3.825,-7.2717,0;-4.0236,-6.6604,0;-5.2348,-5.5053,0;-5.1648,-4.8398,0;-4.1758,-6.553,0;-4.787,-6.2808,0;-4.5656,-4.1744,0;-3.9111,-4.0353,0;-1.1824,-6.0751,0;.433,-1.25,0;
Duplicates	CHEMBL5191538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191538.sdf