CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188192 (2530148)

Formula C₂₄H₂₇N₃OS

MW 405.56

InChIKey WALQPHIHQBWITF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 6.4875

PSA 73.47

MR 125.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.28314

PM7_Total_Energy_ev -4342.86659

PM7_Electronic_Energy_ev -37569.55699

PM7_Dipole_Debye 2.93476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 433.88

PM7_COSMO_Volue_cubic_ang 501.88

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.7440508540372672

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

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)C(C)(C)C

Canonical_SMILES O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccc(cc1)C(C)(C)C

InChI 1/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/t21-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,17,4,5,18,6,7,8,9,19,10,11,12,13,14,20,15,16,24,27,25,26,28,29/E:(1,2,3)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;;;;s17;s17;s15s18;;;;s12s21s22s23;s14d15;s16s19s20;s13s16;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;-2.7974,3.1853,0;-2.43,4.8809,0;-1.815,2.9724,0;-1.4476,4.6681,0;-.3065,.9519,0;-.5889,-.8082,0;-3.0999,4.1385,0;-1.1351,3.7128,0;;1.3131,.9519,0;.1475,2.5488,0;3.4712,2.3435,0;3.2606,1.3644,0;2.6051,2.8432,0;2.2646,1.2597,0;-4.5985,5.4863,0;-5.022,3.5317,0;-5.7876,4.7208,0;-4.8103,4.509,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;-.5246,1.8082,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-3.134,2.8155,0;-2.5834,5.3569,0;-1.6638,2.4959,0;-1.1127,5.0393,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-4.1099,5.3805,0;-5.0872,5.5922,0;-4.4926,5.975,0;-5.5107,3.6376,0;-4.5333,3.4258,0;-5.1279,3.043,0;-5.6817,5.2094,0;-5.8935,4.2321,0;-6.2763,4.8266,0;.1782,3.8713,0;

Duplicates CHEMBL5188192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.sdf

Formula	C₂₄H₂₇N₃OS
MW	405.56
InChIKey	WALQPHIHQBWITF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	6.4875
PSA	73.47
MR	125.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.28314
PM7_Total_Energy_ev	-4342.86659
PM7_Electronic_Energy_ev	-37569.55699
PM7_Dipole_Debye	2.93476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	433.88
PM7_COSMO_Volue_cubic_ang	501.88
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.7440508540372672
OPENEYE_Name	(2~{S})-~{N}-(4-~{tert}-butylphenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccc(cc1)C(C)(C)C
InChI	1/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H27N3OS/c1-24(2,3)18-11-13-19(14-12-18)25-23(28)27-15-7-10-21(27)22-26-20(16-29-22)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,21H,7,10,15H2,1-3H3,(H,25,28)/t21-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,17,4,5,18,6,7,8,9,19,10,11,12,13,14,20,15,16,24,27,25,26,28,29/E:(1,2,3)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;;;;s17;s17;s15s18;;;;s12s21s22s23;s14d15;s16s19s20;s13s16;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;-2.7974,3.1853,0;-2.43,4.8809,0;-1.815,2.9724,0;-1.4476,4.6681,0;-.3065,.9519,0;-.5889,-.8082,0;-3.0999,4.1385,0;-1.1351,3.7128,0;;1.3131,.9519,0;.1475,2.5488,0;3.4712,2.3435,0;3.2606,1.3644,0;2.6051,2.8432,0;2.2646,1.2597,0;-4.5985,5.4863,0;-5.022,3.5317,0;-5.7876,4.7208,0;-4.8103,4.509,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;-.5246,1.8082,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;-3.134,2.8155,0;-2.5834,5.3569,0;-1.6638,2.4959,0;-1.1127,5.0393,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-4.1099,5.3805,0;-5.0872,5.5922,0;-4.4926,5.975,0;-5.5107,3.6376,0;-4.5333,3.4258,0;-5.1279,3.043,0;-5.6817,5.2094,0;-5.8935,4.2321,0;-6.2763,4.8266,0;.1782,3.8713,0;
Duplicates	CHEMBL5188192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188192.sdf