CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194871_t1 (2537518)

Formula C₂₀H₂₃N₅OS

MW 381.49

InChIKey IATSSYNKRCFJAY-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.2202

PSA 91.37

MR 113.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.5812

PM7_Total_Energy_ev -4168.77825

PM7_Electronic_Energy_ev -32752.51539

PM7_Dipole_Debye 4.85956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.508

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 408.24

PM7_COSMO_Volue_cubic_ang 451.48

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 7.508

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -3.973

PM7_Electronigativity_ev 3.973

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 2.232634936350778

OPENEYE_Name 4-(5-methyl-2-methylsulfanyl-1~{H}-imidazol-4-yl)-~{N}-(4-morpholinophenyl)pyridin-2-amine

SMILES c1cc(ccc1N2CCOCC2)Nc3cc(ccn3)c4c([nH]c(n4)SC)C

Canonical_SMILES CSc1nc(c([nH]1)C)c1ccnc(c1)Nc1ccc(cc1)N1CCOCC1

InChI 1/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)/f/h22-23H

InChI_3D 1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)

AuxInfo 1/1/N:19,20,3,4,1,2,5,7,15,16,17,18,6,12,8,10,9,13,11,14,21,22,25,23,24,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5d6;s1d2;s3d4;s8;d11;s6;;;;s15;s16;s12;;s7d13;s12s14;s11d14;s9s15s16;s10s13;s17s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;s25;/rC:.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;1.7439,5.0105,0;1.7379,3.0001,0;0,-1,0;-.8083,-1.5889,0;.8675,1.5027,0;.5008,-2.5426,0;2.6158,6.5055,0;.8808,6.5106,0;2.6188,7.5107,0;.8838,7.5158,0;-1.7588,-1.2782,0;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.7468,6.0105,0;1.735,2.0001,0;1.7528,8.0209,0;1.0885,-3.3516,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7845,6.0348,0;3.1085,6.5904,0;.3886,6.5984,0;.7093,6.0409,0;3.1107,7.4214,0;2.793,7.9793,0;.7123,7.9855,0;.3913,7.4294,0;-1.9141,-1.7535,0;-1.6035,-.803,0;-2.234,-1.1229,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;-.7987,-2.9453,0;2.1673,1.7489,0;

Duplicates CHEMBL5194871_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.sdf

Formula	C₂₀H₂₃N₅OS
MW	381.49
InChIKey	IATSSYNKRCFJAY-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.2202
PSA	91.37
MR	113.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.5812
PM7_Total_Energy_ev	-4168.77825
PM7_Electronic_Energy_ev	-32752.51539
PM7_Dipole_Debye	4.85956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.508
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	408.24
PM7_COSMO_Volue_cubic_ang	451.48
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	7.508
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-3.973
PM7_Electronigativity_ev	3.973
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	2.232634936350778
OPENEYE_Name	4-(5-methyl-2-methylsulfanyl-1~{H}-imidazol-4-yl)-~{N}-(4-morpholinophenyl)pyridin-2-amine
SMILES	c1cc(ccc1N2CCOCC2)Nc3cc(ccn3)c4c([nH]c(n4)SC)C
Canonical_SMILES	CSc1nc(c([nH]1)C)c1ccnc(c1)Nc1ccc(cc1)N1CCOCC1
InChI	1/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)/f/h22-23H
InChI_3D	1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)
AuxInfo	1/1/N:19,20,3,4,1,2,5,7,15,16,17,18,6,12,8,10,9,13,11,14,21,22,25,23,24,26,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5d6;s1d2;s3d4;s8;d11;s6;;;;s15;s16;s12;;s7d13;s12s14;s11d14;s9s15s16;s10s13;s17s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;s25;/rC:.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;1.7439,5.0105,0;1.7379,3.0001,0;0,-1,0;-.8083,-1.5889,0;.8675,1.5027,0;.5008,-2.5426,0;2.6158,6.5055,0;.8808,6.5106,0;2.6188,7.5107,0;.8838,7.5158,0;-1.7588,-1.2782,0;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.7468,6.0105,0;1.735,2.0001,0;1.7528,8.0209,0;1.0885,-3.3516,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7845,6.0348,0;3.1085,6.5904,0;.3886,6.5984,0;.7093,6.0409,0;3.1107,7.4214,0;2.793,7.9793,0;.7123,7.9855,0;.3913,7.4294,0;-1.9141,-1.7535,0;-1.6035,-.803,0;-2.234,-1.1229,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;-.7987,-2.9453,0;2.1673,1.7489,0;
Duplicates	CHEMBL5194871_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194871_t1.sdf