CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190742_t0 (2532996)

Formula C₂₀H₁₇FN₄O₃S

MW 412.44

InChIKey DPZZHRNCKPNLPP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 5.6519

PSA 123.13

MR 113.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.67753

PM7_Total_Energy_ev -4955.55976

PM7_Electronic_Energy_ev -38608.91962

PM7_Dipole_Debye 3.64412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 395.19

PM7_COSMO_Volue_cubic_ang 455.95

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.484454320020882

OPENEYE_Name (2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(2-nitrophenyl)pyrrolidine-1-carboxamide

SMILES c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)[N+](=O)[O-]

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1[N](=O)O

InChI 1/C20H17FN4O3S/c21-14-9-7-13(8-10-14)16-12-29-19(22-16)18-6-3-11-24(18)20(26)23-15-4-1-2-5-17(15)25(27)28/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,23,26)/f/h23H

InChI_3D 1S/C20H18FN4O3S/c21-14-9-7-13(8-10-14)16-12-29-19(22-16)18-6-3-11-24(18)20(26)23-15-4-1-2-5-17(15)25(27)28/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,23,26)(H,27,28)/t18-/m0/s1

AuxInfo 1/1/N:1,2,17,5,6,18,3,4,7,8,19,9,10,13,11,14,12,20,15,16,28,21,23,22,24,26,25,27,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:25.5/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;s12;s24;d16;d24;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;6.0052,5.783,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.9044,4.7829,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;6.7125,4.1938,0;7.6267,4.599,0;3.1523,3.576,0;6.6063,3.1995,0;-2.3616,-3.2414,0;.5007,1.5426,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;6.4617,5.987,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;

Duplicates CHEMBL5190742_t0;CHEMBL5190742_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.sdf

Formula	C₂₀H₁₇FN₄O₃S
MW	412.44
InChIKey	DPZZHRNCKPNLPP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	5.6519
PSA	123.13
MR	113.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.67753
PM7_Total_Energy_ev	-4955.55976
PM7_Electronic_Energy_ev	-38608.91962
PM7_Dipole_Debye	3.64412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	395.19
PM7_COSMO_Volue_cubic_ang	455.95
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.484454320020882
OPENEYE_Name	(2~{S})-2-[4-(4-fluorophenyl)thiazol-2-yl]-~{N}-(2-nitrophenyl)pyrrolidine-1-carboxamide
SMILES	c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)[N+](=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1[N](=O)O
InChI	1/C20H17FN4O3S/c21-14-9-7-13(8-10-14)16-12-29-19(22-16)18-6-3-11-24(18)20(26)23-15-4-1-2-5-17(15)25(27)28/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,23,26)/f/h23H
InChI_3D	1S/C20H18FN4O3S/c21-14-9-7-13(8-10-14)16-12-29-19(22-16)18-6-3-11-24(18)20(26)23-15-4-1-2-5-17(15)25(27)28/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,23,26)(H,27,28)/t18-/m0/s1
AuxInfo	1/1/N:1,2,17,5,6,18,3,4,7,8,19,9,10,13,11,14,12,20,15,16,28,21,23,22,24,26,25,27,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:25.5/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;s12;s24;d16;d24;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;6.0052,5.783,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.9044,4.7829,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;6.7125,4.1938,0;7.6267,4.599,0;3.1523,3.576,0;6.6063,3.1995,0;-2.3616,-3.2414,0;.5007,1.5426,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;6.4617,5.987,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;
Duplicates	CHEMBL5190742_t0;CHEMBL5190742_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190742_t0.sdf