CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190729_t0 (2532982)

Formula C₂₀H₁₈N₄O₃S

MW 394.45

InChIKey IXFSXRIIHRAKFQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

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 2.97

logP 5.5128

PSA 123.13

MR 113.098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.61734

PM7_Total_Energy_ev -4503.4448

PM7_Electronic_Energy_ev -35666.83424

PM7_Dipole_Debye 2.87794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 388.38

PM7_COSMO_Volue_cubic_ang 442.6

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.4549006580612502

OPENEYE_Name (2~{S})-~{N}-(2-nitrophenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4[N+](=O)[O-]

Canonical_SMILES O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccccc1[N](=O)O

InChI 1/C20H18N4O3S/c25-20(22-15-9-4-5-10-16(15)24(26)27)23-12-6-11-17(23)19-21-13-18(28-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,22,25)/f/h22H

InChI_3D 1S/C20H19N4O3S/c25-20(22-15-9-4-5-10-16(15)24(26)27)23-12-6-11-17(23)19-21-13-18(28-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,22,25)(H,26,27)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,8,9,18,19,10,11,12,13,20,14,15,16,21,23,22,24,26,25,27,28/E:(2,3)(7,8)(26,27)/F:m/E:m/CRV:24.5/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s10d15;s16s19s20;s12s16;s13;s24;d16;d24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;6.6551,-1.376,0;7.6341,-1.1719,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.9845,-.6341,0;7.9457,-.2162,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.2783,.5354,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;7.5883,1.4861,0;8.5666,1.6931,0;4.3406,-.098,0;6.9199,2.23,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;6.5001,-1.8513,0;7.9677,-1.5443,0;-1.1024,2.5782,0;-1.9056,.1028,0;5.4955,-.7382,0;8.4352,-.1142,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;5.7791,1.5393,0;

Duplicates CHEMBL5190729_t0;CHEMBL5190729_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.sdf

Formula	C₂₀H₁₈N₄O₃S
MW	394.45
InChIKey	IXFSXRIIHRAKFQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
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	2.97
logP	5.5128
PSA	123.13
MR	113.098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.61734
PM7_Total_Energy_ev	-4503.4448
PM7_Electronic_Energy_ev	-35666.83424
PM7_Dipole_Debye	2.87794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	388.38
PM7_COSMO_Volue_cubic_ang	442.6
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.4549006580612502
OPENEYE_Name	(2~{S})-~{N}-(2-nitrophenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccccc1[N](=O)O
InChI	1/C20H18N4O3S/c25-20(22-15-9-4-5-10-16(15)24(26)27)23-12-6-11-17(23)19-21-13-18(28-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,22,25)/f/h22H
InChI_3D	1S/C20H19N4O3S/c25-20(22-15-9-4-5-10-16(15)24(26)27)23-12-6-11-17(23)19-21-13-18(28-19)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,22,25)(H,26,27)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,8,9,18,19,10,11,12,13,20,14,15,16,21,23,22,24,26,25,27,28/E:(2,3)(7,8)(26,27)/F:m/E:m/CRV:24.5/rA:46cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s10d15;s16s19s20;s12s16;s13;s24;d16;d24;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;6.6551,-1.376,0;7.6341,-1.1719,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.9845,-.6341,0;7.9457,-.2162,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.2783,.5354,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;7.5883,1.4861,0;8.5666,1.6931,0;4.3406,-.098,0;6.9199,2.23,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;6.5001,-1.8513,0;7.9677,-1.5443,0;-1.1024,2.5782,0;-1.9056,.1028,0;5.4955,-.7382,0;8.4352,-.1142,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;5.7791,1.5393,0;
Duplicates	CHEMBL5190729_t0;CHEMBL5190729_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190729_t0.sdf