CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188200 (2530156)

Formula C₂₃H₂₀N₄OS

MW 400.5

InChIKey XKTQOXSUQGKKLD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.7382

PSA 86.36

MR 121.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.70371

PM7_Total_Energy_ev -4310.7391

PM7_Electronic_Energy_ev -36254.9992

PM7_Dipole_Debye 3.99417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 406.09

PM7_COSMO_Volue_cubic_ang 469.7

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 3.0237686127477237

OPENEYE_Name (2~{S})-~{N}-(5-isoquinolyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccc5c4ccnc5

Canonical_SMILES O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1cccc2c1ccnc2

InChI 1/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/f/h26H

InChI_3D 1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,20,6,7,5,8,21,9,10,22,11,12,15,13,14,16,17,23,18,19,24,25,27,26,28,29/E:(2,3)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;;s5s11;s9d13;d6s7;d8s14;d12s15;;;;s20;s20;s18s21;s10d11;s17d18;s19s22s23;s16s19;d19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-5.0933,-8.0162,0;-5.5996,-7.1538,0;-4.0933,-8.0148,0;0,1.0089,0;.8707,1.5185,0;-5.1008,-6.2811,0;-3.5945,-7.1421,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-4.009,-4.4903,0;1.7414,1.0089,0;1.7371,0,0;-4.0957,-6.2708,0;.8707,-.4993,0;-3.5995,-5.4026,0;-2.3992,-4.3118,0;.0063,-2.0002,0;.5122,-4.5415,0;-.4893,-4.5441,0;.8162,-3.5889,0;-.8036,-3.5931,0;3.4848,1.0014,0;-2.6042,-5.2923,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.2717,-3.8142,0;-5.3415,-8.4503,0;-6.0996,-7.1567,0;-3.8421,-8.447,0;-.4338,1.2576,0;.8707,2.0185,0;-5.3539,-5.8499,0;-3.0945,-7.1414,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.4987,-4.3893,0;.4616,-5.039,0;1.0017,-4.6433,0;-.978,-4.6501,0;-.4354,-5.0412,0;1.2736,-3.7908,0;1.0657,-3.1556,0;-1.0552,-3.161,0;1.305,-1.7488,0;

Duplicates CHEMBL5188200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.sdf

Formula	C₂₃H₂₀N₄OS
MW	400.5
InChIKey	XKTQOXSUQGKKLD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.7382
PSA	86.36
MR	121.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.70371
PM7_Total_Energy_ev	-4310.7391
PM7_Electronic_Energy_ev	-36254.9992
PM7_Dipole_Debye	3.99417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	406.09
PM7_COSMO_Volue_cubic_ang	469.7
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	3.0237686127477237
OPENEYE_Name	(2~{S})-~{N}-(5-isoquinolyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccc5c4ccnc5
Canonical_SMILES	O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1cccc2c1ccnc2
InChI	1/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/f/h26H
InChI_3D	1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,20,6,7,5,8,21,9,10,22,11,12,15,13,14,16,17,23,18,19,24,25,27,26,28,29/E:(2,3)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;;s5s11;s9d13;d6s7;d8s14;d12s15;;;;s20;s20;s18s21;s10d11;s17d18;s19s22s23;s16s19;d19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-5.0933,-8.0162,0;-5.5996,-7.1538,0;-4.0933,-8.0148,0;0,1.0089,0;.8707,1.5185,0;-5.1008,-6.2811,0;-3.5945,-7.1421,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-4.009,-4.4903,0;1.7414,1.0089,0;1.7371,0,0;-4.0957,-6.2708,0;.8707,-.4993,0;-3.5995,-5.4026,0;-2.3992,-4.3118,0;.0063,-2.0002,0;.5122,-4.5415,0;-.4893,-4.5441,0;.8162,-3.5889,0;-.8036,-3.5931,0;3.4848,1.0014,0;-2.6042,-5.2923,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-3.2717,-3.8142,0;-5.3415,-8.4503,0;-6.0996,-7.1567,0;-3.8421,-8.447,0;-.4338,1.2576,0;.8707,2.0185,0;-5.3539,-5.8499,0;-3.0945,-7.1414,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.4987,-4.3893,0;.4616,-5.039,0;1.0017,-4.6433,0;-.978,-4.6501,0;-.4354,-5.0412,0;1.2736,-3.7908,0;1.0657,-3.1556,0;-1.0552,-3.161,0;1.305,-1.7488,0;
Duplicates	CHEMBL5188200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188200.sdf