CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112196_s0_t1 (13357)

Formula C₂₂H₂₅N₅OS

MW 407.53

InChIKey JYWDSNLIAUHZJA-SBTQQOQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.9698

PSA 120.64

MR 119.738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.71249

PM7_Total_Energy_ev -4442.11386

PM7_Electronic_Energy_ev -36246.10803

PM7_Dipole_Debye 6.46045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 446.62

PM7_COSMO_Volue_cubic_ang 503.27

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.976101659204635

OPENEYE_Name ~{N}-[[3-[2-[[(~{E})-~{N}'-(3-phenylpropyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide

SMILES c1ccc(cc1)CCCN=C(N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C

Canonical_SMILES CC(=O)NCc1cccc(c1)c1csc(n1)N/C(=N/CCCc1ccccc1)/N

InChI 1/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)/f/h25,27H,23H2

InChI_3D 1S/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)

AuxInfo 1/1/N:18,1,2,3,4,21,6,7,8,19,5,22,9,20,10,16,12,13,11,14,17,15,24,27,26,23,25,28,29/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;;;s16;s12;s13;s19;s21;s14d15;s17;s15s17;s16s20;w17s22;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:7.8865,-1.4824,0;8.0986,-.5051,0;6.9359,-1.7929,0;-.77,-2.5338,0;-.1846,-1.7229,0;7.3524,.1685,0;6.1898,-1.1193,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;6.3943,-.1352,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;5.652,.5349,0;-3.1786,-1.4086,0;4.9098,1.205,0;4.1675,1.8752,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;.5007,1.5426,0;8.2576,-1.8174,0;8.5745,-.3519,0;6.832,-2.282,0;-.5659,-2.9902,0;.3126,-1.7751,0;7.4585,.6571,0;5.7145,-1.2746,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;5.9871,.9061,0;5.317,.1638,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.2448,1.5762,0;4.5747,.8339,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;

Duplicates CHEMBL112196_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.sdf

Formula	C₂₂H₂₅N₅OS
MW	407.53
InChIKey	JYWDSNLIAUHZJA-SBTQQOQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.9698
PSA	120.64
MR	119.738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.71249
PM7_Total_Energy_ev	-4442.11386
PM7_Electronic_Energy_ev	-36246.10803
PM7_Dipole_Debye	6.46045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	446.62
PM7_COSMO_Volue_cubic_ang	503.27
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.976101659204635
OPENEYE_Name	~{N}-[[3-[2-[[(~{E})-~{N}'-(3-phenylpropyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CCCN=C(N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C
Canonical_SMILES	CC(=O)NCc1cccc(c1)c1csc(n1)N/C(=N/CCCc1ccccc1)/N
InChI	1/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)/f/h25,27H,23H2
InChI_3D	1S/C22H25N5OS/c1-16(28)25-14-18-9-5-11-19(13-18)20-15-29-22(26-20)27-21(23)24-12-6-10-17-7-3-2-4-8-17/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,25,28)(H3,23,24,26,27)
AuxInfo	1/1/N:18,1,2,3,4,21,6,7,8,19,5,22,9,20,10,16,12,13,11,14,17,15,24,27,26,23,25,28,29/E:(3,4)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10s11;;;;s16;s12;s13;s19;s21;s14d15;s17;s15s17;s16s20;w17s22;d16;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:7.8865,-1.4824,0;8.0986,-.5051,0;6.9359,-1.7929,0;-.77,-2.5338,0;-.1846,-1.7229,0;7.3524,.1685,0;6.1898,-1.1193,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;6.3943,-.1352,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;5.652,.5349,0;-3.1786,-1.4086,0;4.9098,1.205,0;4.1675,1.8752,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;.5007,1.5426,0;8.2576,-1.8174,0;8.5745,-.3519,0;6.832,-2.282,0;-.5659,-2.9902,0;.3126,-1.7751,0;7.4585,.6571,0;5.7145,-1.2746,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;5.9871,.9061,0;5.317,.1638,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;5.2448,1.5762,0;4.5747,.8339,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;
Duplicates	CHEMBL112196_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112196_s0_t1.sdf