CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199365_p0 (2542327)

Formula C₁₈H₂₁N₅OS

MW 355.46

InChIKey XOUZIJGZYHACFI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.0549

PSA 83.59

MR 106.874

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.30095

PM7_Total_Energy_ev -3895.66062

PM7_Electronic_Energy_ev -29729.38698

PM7_Dipole_Debye 3.69412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 380.13

PM7_COSMO_Volue_cubic_ang 415.4

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.7117370892018777

OPENEYE_Name 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)N3CCN(CC3)Cc4cnc(nc4)SCC

Canonical_SMILES CCSc1ncc(cn1)CN1CCN(CC1)c1nc2c(o1)cccc2

InChI 1/C18H21N5OS/c1-2-25-17-19-11-14(12-20-17)13-22-7-9-23(10-8-22)18-21-15-5-3-4-6-16(15)24-18/h3-6,11-12H,2,7-10,13H2,1H3

InChI_3D 1S/C18H21N5OS/c1-2-25-17-19-11-14(12-20-17)13-22-7-9-23(10-8-22)18-21-15-5-3-4-6-16(15)24-18/h3-6,11-12H,2,7-10,13H2,1H3

AuxInfo 1/0/N:16,18,1,2,3,4,14,15,12,13,5,6,17,7,8,9,10,11,19,20,21,23,22,24,25/E:(7,8)(9,10)(11,12)(19,20)/rA:46nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;;;;s12;s13;;s7;s16;s5d10;d6s10;s8d11;s11s12s13;s14s15s17;s9s11;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.7998,-.3671,0;8.7971,1.3679,0;8.296,.5026,0;1.736,-.0012,0;1.736,1.0058,0;10.3009,.5024,0;3.2858,.5023,0;4.7834,-.365,0;4.7833,1.3698,0;5.7885,-.365,0;5.7884,1.3698,0;12.2934,2.2431,0;7.296,.5025,0;11.7972,1.3749,0;9.8047,-.3715,0;9.7971,1.3722,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;11.3009,.5068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5492,-.7998,0;8.5465,1.8006,0;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;11.8593,2.4913,0;12.7275,1.995,0;12.5415,2.6772,0;7.296,1.0025,0;7.296,.0025,0;12.2313,1.1268,0;11.3631,1.6231,0;

Duplicates CHEMBL5199365_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.sdf

Formula	C₁₈H₂₁N₅OS
MW	355.46
InChIKey	XOUZIJGZYHACFI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.0549
PSA	83.59
MR	106.874
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.30095
PM7_Total_Energy_ev	-3895.66062
PM7_Electronic_Energy_ev	-29729.38698
PM7_Dipole_Debye	3.69412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	380.13
PM7_COSMO_Volue_cubic_ang	415.4
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.7117370892018777
OPENEYE_Name	2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CCN(CC3)Cc4cnc(nc4)SCC
Canonical_SMILES	CCSc1ncc(cn1)CN1CCN(CC1)c1nc2c(o1)cccc2
InChI	1/C18H21N5OS/c1-2-25-17-19-11-14(12-20-17)13-22-7-9-23(10-8-22)18-21-15-5-3-4-6-16(15)24-18/h3-6,11-12H,2,7-10,13H2,1H3
InChI_3D	1S/C18H21N5OS/c1-2-25-17-19-11-14(12-20-17)13-22-7-9-23(10-8-22)18-21-15-5-3-4-6-16(15)24-18/h3-6,11-12H,2,7-10,13H2,1H3
AuxInfo	1/0/N:16,18,1,2,3,4,14,15,12,13,5,6,17,7,8,9,10,11,19,20,21,23,22,24,25/E:(7,8)(9,10)(11,12)(19,20)/rA:46nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;;;;s12;s13;;s7;s16;s5d10;d6s10;s8d11;s11s12s13;s14s15s17;s9s11;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.7998,-.3671,0;8.7971,1.3679,0;8.296,.5026,0;1.736,-.0012,0;1.736,1.0058,0;10.3009,.5024,0;3.2858,.5023,0;4.7834,-.365,0;4.7833,1.3698,0;5.7885,-.365,0;5.7884,1.3698,0;12.2934,2.2431,0;7.296,.5025,0;11.7972,1.3749,0;9.8047,-.3715,0;9.7971,1.3722,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;11.3009,.5068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5492,-.7998,0;8.5465,1.8006,0;4.3133,-.5352,0;4.8698,-.8575,0;4.8697,1.8623,0;4.3132,1.5399,0;5.7008,-.8572,0;6.2577,-.5377,0;6.2576,1.5427,0;5.7006,1.8621,0;11.8593,2.4913,0;12.7275,1.995,0;12.5415,2.6772,0;7.296,1.0025,0;7.296,.0025,0;12.2313,1.1268,0;11.3631,1.6231,0;
Duplicates	CHEMBL5199365_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p0.sdf