CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193589_p0 (2536098)

Formula C₂₁H₂₆N₄O₃S

MW 414.52

InChIKey LXUWDDYPJUVINL-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.3505

PSA 111.8

MR 118.052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.70617

PM7_Total_Energy_ev -4736.87179

PM7_Electronic_Energy_ev -41394.47293

PM7_Dipole_Debye 7.04292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 401.4

PM7_COSMO_Volue_cubic_ang 509.94

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.142637816033541

OPENEYE_Name 2-[1-[(2-acetamidothiazol-5-yl)methyl]-4-piperidylidene]-~{N}-[(4-methoxyphenyl)methyl]acetamide

SMILES c1cc(ccc1CNC(=O)C=C2CCN(CC2)Cc3cnc(s3)NC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)CNC(=O)C=C1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/f/h22,24H

InChI_3D 1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)

AuxInfo 1/1/N:18,19,1,2,3,4,14,15,16,17,11,20,5,21,13,10,6,7,8,12,9,25,22,24,23,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;;s6;s8;s5d9;s16s17s21;s9s13;s12s20;d12;d13;s7s19;s8s9;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.5952,-4.5,0;3.4627,-2.9975,0;3.4657,-5.0026,0;4.3332,-3.5001,0;-.8108,4.5957,0;2.5981,-3.5,0;4.3391,-4.5052,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6674,7.0681,0;5.2052,-6.0052,0;1.7321,-3,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;.866,-2.5,0;1.7321,-1,0;2.4893,5.3453,0;5.2052,-5.0052,0;.811,4.5959,0;2.1618,-4.7494,0;3.4619,-2.4975,0;3.4642,-5.5026,0;4.7655,-3.2488,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;4.7052,-6.0052,0;5.7052,-6.0052,0;5.2052,-6.5052,0;1.4821,-3.433,0;1.9821,-2.567,0;-.5,3.0104,0;.5,3.0104,0;.8821,6.8174,0;.433,-2.75,0;

Duplicates CHEMBL5193589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.sdf

Formula	C₂₁H₂₆N₄O₃S
MW	414.52
InChIKey	LXUWDDYPJUVINL-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.3505
PSA	111.8
MR	118.052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.70617
PM7_Total_Energy_ev	-4736.87179
PM7_Electronic_Energy_ev	-41394.47293
PM7_Dipole_Debye	7.04292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	401.4
PM7_COSMO_Volue_cubic_ang	509.94
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.142637816033541
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]-4-piperidylidene]-~{N}-[(4-methoxyphenyl)methyl]acetamide
SMILES	c1cc(ccc1CNC(=O)C=C2CCN(CC2)Cc3cnc(s3)NC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)CNC(=O)C=C1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)/f/h22,24H
InChI_3D	1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)
AuxInfo	1/1/N:18,19,1,2,3,4,14,15,16,17,11,20,5,21,13,10,6,7,8,12,9,25,22,24,23,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;;s6;s8;s5d9;s16s17s21;s9s13;s12s20;d12;d13;s7s19;s8s9;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:2.5952,-4.5,0;3.4627,-2.9975,0;3.4657,-5.0026,0;4.3332,-3.5001,0;-.8108,4.5957,0;2.5981,-3.5,0;4.3391,-4.5052,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6674,7.0681,0;5.2052,-6.0052,0;1.7321,-3,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;.866,-2.5,0;1.7321,-1,0;2.4893,5.3453,0;5.2052,-5.0052,0;.811,4.5959,0;2.1618,-4.7494,0;3.4619,-2.4975,0;3.4642,-5.5026,0;4.7655,-3.2488,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;4.7052,-6.0052,0;5.7052,-6.0052,0;5.2052,-6.5052,0;1.4821,-3.433,0;1.9821,-2.567,0;-.5,3.0104,0;.5,3.0104,0;.8821,6.8174,0;.433,-2.75,0;
Duplicates	CHEMBL5193589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193589_p0.sdf