CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189961 (2532109)

Formula C₂₃H₂₅N₃OS

MW 391.53

InChIKey OUEUEFKYNVJSPA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

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 5.41

logP 6.3134

PSA 73.47

MR 120.437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.40882

PM7_Total_Energy_ev -4192.89627

PM7_Electronic_Energy_ev -35851.23328

PM7_Dipole_Debye 3.41617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 413.33

PM7_COSMO_Volue_cubic_ang 479.65

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.843801255366203

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

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4C(C)C

Canonical_SMILES O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccccc1C(C)C

InChI 1/C23H25N3OS/c1-16(2)18-11-6-7-12-19(18)25-23(27)26-14-8-13-20(26)22-24-15-21(28-22)17-9-4-3-5-10-17/h3-7,9-12,15-16,20H,8,13-14H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H25N3OS/c1-16(2)18-11-6-7-12-19(18)25-23(27)26-14-8-13-20(26)22-24-15-21(28-22)17-9-4-3-5-10-17/h3-7,9-12,15-16,20H,8,13-14H2,1-2H3,(H,25,27)/t20-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,17,6,7,8,9,18,19,10,23,11,12,13,20,14,15,16,24,26,25,27,28/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;;;s12s21s22;s10d15;s16s19s20;s13s16;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;.1033,-3.6575,0;-.2097,-2.7077,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.0811,-3.867,0;.462,-1.9598,0;;-1.2577,1.2606,0;1.7528,-3.1191,0;1.4466,-2.1618,0;-.3065,.9519,0;1.3131,.9519,0;1.8046,-.4671,0;3.8774,1.0878,0;3.1333,1.7581,0;3.468,.1755,0;2.2646,1.2597,0;2.521,-4.3065,0;3.7084,-3.5383,0;2.7306,-3.3287,0;1.0014,0,0;2.4728,.2769,0;2.1148,-1.4178,0;.8262,-.2604,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-.2308,-4.0295,0;-.699,-2.6051,0;-1.1024,2.5782,0;-1.9056,.1028,0;1.2356,-4.3426,0;.3055,-1.485,0;-.2944,-.4041,0;4.1717,1.492,0;4.3099,.8369,0;2.8402,2.1632,0;3.5052,2.0923,0;3.9434,.0206,0;3.3646,-.3137,0;2.0621,1.7168,0;3.0099,-4.4113,0;2.0321,-4.2017,0;2.4163,-4.7954,0;3.6036,-4.0272,0;3.8132,-3.0494,0;4.1973,-3.643,0;2.8354,-2.8398,0;2.604,-1.5211,0;

Duplicates CHEMBL5189961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.sdf

Formula	C₂₃H₂₅N₃OS
MW	391.53
InChIKey	OUEUEFKYNVJSPA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
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	5.41
logP	6.3134
PSA	73.47
MR	120.437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.40882
PM7_Total_Energy_ev	-4192.89627
PM7_Electronic_Energy_ev	-35851.23328
PM7_Dipole_Debye	3.41617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	413.33
PM7_COSMO_Volue_cubic_ang	479.65
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.843801255366203
OPENEYE_Name	(2~{S})-~{N}-(2-isopropylphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4C(C)C
Canonical_SMILES	O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccccc1C(C)C
InChI	1/C23H25N3OS/c1-16(2)18-11-6-7-12-19(18)25-23(27)26-14-8-13-20(26)22-24-15-21(28-22)17-9-4-3-5-10-17/h3-7,9-12,15-16,20H,8,13-14H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H25N3OS/c1-16(2)18-11-6-7-12-19(18)25-23(27)26-14-8-13-20(26)22-24-15-21(28-22)17-9-4-3-5-10-17/h3-7,9-12,15-16,20H,8,13-14H2,1-2H3,(H,25,27)/t20-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,17,6,7,8,9,18,19,10,23,11,12,13,20,14,15,16,24,26,25,27,28/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;;;s12s21s22;s10d15;s16s19s20;s13s16;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;.1033,-3.6575,0;-.2097,-2.7077,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.0811,-3.867,0;.462,-1.9598,0;;-1.2577,1.2606,0;1.7528,-3.1191,0;1.4466,-2.1618,0;-.3065,.9519,0;1.3131,.9519,0;1.8046,-.4671,0;3.8774,1.0878,0;3.1333,1.7581,0;3.468,.1755,0;2.2646,1.2597,0;2.521,-4.3065,0;3.7084,-3.5383,0;2.7306,-3.3287,0;1.0014,0,0;2.4728,.2769,0;2.1148,-1.4178,0;.8262,-.2604,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-.2308,-4.0295,0;-.699,-2.6051,0;-1.1024,2.5782,0;-1.9056,.1028,0;1.2356,-4.3426,0;.3055,-1.485,0;-.2944,-.4041,0;4.1717,1.492,0;4.3099,.8369,0;2.8402,2.1632,0;3.5052,2.0923,0;3.9434,.0206,0;3.3646,-.3137,0;2.0621,1.7168,0;3.0099,-4.4113,0;2.0321,-4.2017,0;2.4163,-4.7954,0;3.6036,-4.0272,0;3.8132,-3.0494,0;4.1973,-3.643,0;2.8354,-2.8398,0;2.604,-1.5211,0;
Duplicates	CHEMBL5189961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189961.sdf