CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195669_s0_p0_t1 (2538400)

Formula C₁₉H₁₅N₅O₂S

MW 377.42

InChIKey JZSDNPNXIJDFQI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.3859

PSA 115.26

MR 110.979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.40201

PM7_Total_Energy_ev -4230.18436

PM7_Electronic_Energy_ev -33944.00569

PM7_Dipole_Debye 6.93221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.967

PM7_COSMO_Area_square_ang 363.42

PM7_COSMO_Volue_cubic_ang 417.09

PM7_Electron_Affinity_ev 1.967

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 6.85

PM7_Global_Hardness_ev 3.425

PM7_Global_Softness_ev 0.291970802919708

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -0.85625

PM7_Electrophilicity_ev 4.244330510948905

OPENEYE_Name (2~{R})-2-(4,5-dihydrocyclopenta[c]pyrazol-3-yl)-2-(1-oxoisoindolin-2-yl)-~{N}-thiazol-2-yl-acetamide

SMILES c1ccc2c(c1)C(=O)N(C2)C(C3=C4C(=CCC4)N=N3)C(=O)Nc5nccs5

Canonical_SMILES O=C([C@H](N1Cc2c(C1=O)cccc2)C1=C2CCC=C2N=N1)Nc1nccs1

InChI 1/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,7-9,16H,3,6,10H2,(H,20,21,25)/f/h21H

InChI_3D 1S/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,7-9,16H,3,6,10H2,(H,20,21,25)/t16-/m1/s1

AuxInfo 1/1/N:2,1,17,4,3,18,10,5,6,16,8,7,12,13,14,19,15,11,9,20,24,21,22,23,26,25,27/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s7;;d10s12;d12;;s8;s10;s12s17;s14s15;s5d9;s13;s14d21;s11s16s19;s9s15;d11;d15;s6s9;s1;s2;s3;s4;s5;s6;s10;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.4036,-3.5399,0;5.4036,-3.5387,0;1.736,-.0013,0;1.736,1.0058,0;5.902,-1.9976,0;8.9122,1.8124,0;2.6938,-.3126,0;7.3736,1.3115,0;8.3249,1.003,0;6.7858,.5024,0;5.0359,-.4977,0;2.6938,1.3168,0;8.3239,2.6213,0;7.373,2.3115,0;5.0358,.5023,0;6.7118,-2.5871,0;8.3248,.0025,0;7.3738,-.3068,0;3.2858,.5022,0;5.9019,-.9976,0;3.0028,-1.2637,0;4.1699,-.9977,0;5.09,-2.5889,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.6976,-3.9444,0;5.1104,-3.9437,0;9.4122,1.8127,0;2.4905,1.7736,0;3.1268,1.5668,0;8.1203,3.078,0;8.7568,2.8716,0;6.8758,2.2589,0;7.2687,2.8005,0;5.0358,1.0023,0;6.3349,-.7476,0;

Duplicates CHEMBL5195669_s0_p0_t1;CHEMBL5195669_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.sdf

Formula	C₁₉H₁₅N₅O₂S
MW	377.42
InChIKey	JZSDNPNXIJDFQI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.3859
PSA	115.26
MR	110.979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.40201
PM7_Total_Energy_ev	-4230.18436
PM7_Electronic_Energy_ev	-33944.00569
PM7_Dipole_Debye	6.93221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.967
PM7_COSMO_Area_square_ang	363.42
PM7_COSMO_Volue_cubic_ang	417.09
PM7_Electron_Affinity_ev	1.967
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	6.85
PM7_Global_Hardness_ev	3.425
PM7_Global_Softness_ev	0.291970802919708
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-0.85625
PM7_Electrophilicity_ev	4.244330510948905
OPENEYE_Name	(2~{R})-2-(4,5-dihydrocyclopenta[c]pyrazol-3-yl)-2-(1-oxoisoindolin-2-yl)-~{N}-thiazol-2-yl-acetamide
SMILES	c1ccc2c(c1)C(=O)N(C2)C(C3=C4C(=CCC4)N=N3)C(=O)Nc5nccs5
Canonical_SMILES	O=C([C@H](N1Cc2c(C1=O)cccc2)C1=C2CCC=C2N=N1)Nc1nccs1
InChI	1/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,7-9,16H,3,6,10H2,(H,20,21,25)/f/h21H
InChI_3D	1S/C19H15N5O2S/c25-17(21-19-20-8-9-27-19)16(15-13-6-3-7-14(13)22-23-15)24-10-11-4-1-2-5-12(11)18(24)26/h1-2,4-5,7-9,16H,3,6,10H2,(H,20,21,25)/t16-/m1/s1
AuxInfo	1/1/N:2,1,17,4,3,18,10,5,6,16,8,7,12,13,14,19,15,11,9,20,24,21,22,23,26,25,27/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s7;;d10s12;d12;;s8;s10;s12s17;s14s15;s5d9;s13;s14d21;s11s16s19;s9s15;d11;d15;s6s9;s1;s2;s3;s4;s5;s6;s10;s16;s16;s17;s17;s18;s18;s19;s24;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.4036,-3.5399,0;5.4036,-3.5387,0;1.736,-.0013,0;1.736,1.0058,0;5.902,-1.9976,0;8.9122,1.8124,0;2.6938,-.3126,0;7.3736,1.3115,0;8.3249,1.003,0;6.7858,.5024,0;5.0359,-.4977,0;2.6938,1.3168,0;8.3239,2.6213,0;7.373,2.3115,0;5.0358,.5023,0;6.7118,-2.5871,0;8.3248,.0025,0;7.3738,-.3068,0;3.2858,.5022,0;5.9019,-.9976,0;3.0028,-1.2637,0;4.1699,-.9977,0;5.09,-2.5889,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.6976,-3.9444,0;5.1104,-3.9437,0;9.4122,1.8127,0;2.4905,1.7736,0;3.1268,1.5668,0;8.1203,3.078,0;8.7568,2.8716,0;6.8758,2.2589,0;7.2687,2.8005,0;5.0358,1.0023,0;6.3349,-.7476,0;
Duplicates	CHEMBL5195669_s0_p0_t1;CHEMBL5195669_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195669_s0_p0_t1.sdf