CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193433 (2535932)

Formula C₁₉H₂₀N₆O₂S

MW 396.47

InChIKey IDPRHBDOVXAECX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 1.35578

PSA 130.46

MR 111.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.84181

PM7_Total_Energy_ev -4486.67666

PM7_Electronic_Energy_ev -34630.41249

PM7_Dipole_Debye 10.34244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 408.2

PM7_COSMO_Volue_cubic_ang 456.59

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.4315

PM7_Electronigativity_ev 5.4315

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.7178566162570887

OPENEYE_Name (3~{S})-1-cyano-~{N}-[5-[2-(4-pyridyl)acetyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide

SMILES C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)Cc4ccncc4

Canonical_SMILES N#CN1CC[C@@H](C1)C(=O)Nc1sc2c(n1)CCN(C2)C(=O)Cc1ccncc1

InChI 1/C19H20N6O2S/c20-12-24-7-3-14(10-24)18(27)23-19-22-15-4-8-25(11-16(15)28-19)17(26)9-13-1-5-21-6-2-13/h1-2,5-6,14H,3-4,7-11H2,(H,22,23,27)/f/h23H

InChI_3D 1S/C19H20N6O2S/c20-12-24-7-3-14(10-24)18(27)23-19-22-15-4-8-25(11-16(15)28-19)17(26)9-13-1-5-21-6-2-13/h1-2,5-6,14H,3-4,7-11H2,(H,22,23,27)/t14-/m0/s1

AuxInfo 1/1/N:2,3,14,12,4,5,16,15,19,17,13,1,6,18,7,8,11,10,9,20,21,22,25,23,24,27,26,28/E:(1,2)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;d7;;;;s7;s8;;s12;s14;;s10s14s17;s6s11;t1;s4d5;s7d9;s1s16s17;s11s13s15;s9s10;d10;d11;s8s9;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;/rC:7.5593,3.7496,0;-1.7424,3.9982,0;-.0074,4.0033,0;-1.7453,5.0034,0;-.0103,5.0085,0;-.8734,3.5032,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;6.5357,1.3685,0;-.8705,2.5032,0;7.7703,4.7271,0;-.8793,5.5136,0;2.6938,-.3125,0;7.3484,2.772,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;2.6938,1.3169,0;-2.1743,3.7463,0;.426,3.7539,0;-2.1798,5.2508,0;.4227,5.2585,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;6.4831,.8713,0;-.3705,2.5047,0;-1.3704,2.5018,0;4.5358,.0694,0;

Duplicates CHEMBL5193433

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.sdf

Formula	C₁₉H₂₀N₆O₂S
MW	396.47
InChIKey	IDPRHBDOVXAECX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	1.35578
PSA	130.46
MR	111.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.84181
PM7_Total_Energy_ev	-4486.67666
PM7_Electronic_Energy_ev	-34630.41249
PM7_Dipole_Debye	10.34244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	408.2
PM7_COSMO_Volue_cubic_ang	456.59
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.4315
PM7_Electronigativity_ev	5.4315
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.7178566162570887
OPENEYE_Name	(3~{S})-1-cyano-~{N}-[5-[2-(4-pyridyl)acetyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
SMILES	C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)Cc4ccncc4
Canonical_SMILES	N#CN1CC[C@@H](C1)C(=O)Nc1sc2c(n1)CCN(C2)C(=O)Cc1ccncc1
InChI	1/C19H20N6O2S/c20-12-24-7-3-14(10-24)18(27)23-19-22-15-4-8-25(11-16(15)28-19)17(26)9-13-1-5-21-6-2-13/h1-2,5-6,14H,3-4,7-11H2,(H,22,23,27)/f/h23H
InChI_3D	1S/C19H20N6O2S/c20-12-24-7-3-14(10-24)18(27)23-19-22-15-4-8-25(11-16(15)28-19)17(26)9-13-1-5-21-6-2-13/h1-2,5-6,14H,3-4,7-11H2,(H,22,23,27)/t14-/m0/s1
AuxInfo	1/1/N:2,3,14,12,4,5,16,15,19,17,13,1,6,18,7,8,11,10,9,20,21,22,25,23,24,27,26,28/E:(1,2)(5,6)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;d7;;;;s7;s8;;s12;s14;;s10s14s17;s6s11;t1;s4d5;s7d9;s1s16s17;s11s13s15;s9s10;d10;d11;s8s9;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;/rC:7.5593,3.7496,0;-1.7424,3.9982,0;-.0074,4.0033,0;-1.7453,5.0034,0;-.0103,5.0085,0;-.8734,3.5032,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;6.5357,1.3685,0;-.8705,2.5032,0;7.7703,4.7271,0;-.8793,5.5136,0;2.6938,-.3125,0;7.3484,2.772,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;2.6938,1.3169,0;-2.1743,3.7463,0;.426,3.7539,0;-2.1798,5.2508,0;.4227,5.2585,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;6.4831,.8713,0;-.3705,2.5047,0;-1.3704,2.5018,0;4.5358,.0694,0;
Duplicates	CHEMBL5193433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193433.sdf