CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199365_p7 (2542328)

Formula C₁₈H₂₂N₅OS

MW 356.46

InChIKey XOUZIJGZYHACFI-CBCCYDNTNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.2691

PSA 84.79

MR 107.837

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.58723

PM7_Total_Energy_ev -3902.58863

PM7_Electronic_Energy_ev -30147.92297

PM7_Dipole_Debye 8.12908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.161

PM7_LUMO_Energy_ev -4.45

PM7_COSMO_Area_square_ang 381.17

PM7_COSMO_Volue_cubic_ang 419.43

PM7_Electron_Affinity_ev 4.45

PM7_Ionization_Energy_ev 11.161

PM7_Energy_Gap_ev 6.711

PM7_Global_Hardness_ev 3.3555

PM7_Global_Softness_ev 0.29801817910892564

PM7_Chemical_Potential_ev -7.8055

PM7_Electronigativity_ev 7.8055

PM7_Back_Donation_Energy_ev -0.838875

PM7_Electrophilicity_ev 9.07850249590225

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

SMILES c1ccc2c(c1)nc(o2)N3CC[NH+](CC3)Cc4cnc(nc4)SCC

Canonical_SMILES CCSc1ncc(cn1)C[NH+]1CCN(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/p+1/fC18H22N5OS/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.224,3.264,0;9.3399,1.9355,0;8.3991,2.2743,0;1.736,-.0012,0;1.736,1.0058,0;9.9322,3.5663,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;10.357,6.1777,0;7.6343,1.63,0;10.5284,5.1925,0;8.9897,3.9149,0;10.1074,2.5766,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;10.6998,4.2073,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7535,3.4334,0;9.4271,1.4431,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;9.8644,6.0921,0;10.8496,6.2634,0;10.2713,6.6704,0;7.9565,1.2476,0;7.3122,2.0124,0;11.021,5.2782,0;10.0358,5.1069,0;6.6784,.1804,0;

Duplicates CHEMBL5199365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.sdf

Formula	C₁₈H₂₂N₅OS
MW	356.46
InChIKey	XOUZIJGZYHACFI-CBCCYDNTNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.2691
PSA	84.79
MR	107.837
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.58723
PM7_Total_Energy_ev	-3902.58863
PM7_Electronic_Energy_ev	-30147.92297
PM7_Dipole_Debye	8.12908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.161
PM7_LUMO_Energy_ev	-4.45
PM7_COSMO_Area_square_ang	381.17
PM7_COSMO_Volue_cubic_ang	419.43
PM7_Electron_Affinity_ev	4.45
PM7_Ionization_Energy_ev	11.161
PM7_Energy_Gap_ev	6.711
PM7_Global_Hardness_ev	3.3555
PM7_Global_Softness_ev	0.29801817910892564
PM7_Chemical_Potential_ev	-7.8055
PM7_Electronigativity_ev	7.8055
PM7_Back_Donation_Energy_ev	-0.838875
PM7_Electrophilicity_ev	9.07850249590225
OPENEYE_Name	2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CC[NH+](CC3)Cc4cnc(nc4)SCC
Canonical_SMILES	CCSc1ncc(cn1)C[NH+]1CCN(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/p+1/fC18H22N5OS/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.224,3.264,0;9.3399,1.9355,0;8.3991,2.2743,0;1.736,-.0012,0;1.736,1.0058,0;9.9322,3.5663,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;10.357,6.1777,0;7.6343,1.63,0;10.5284,5.1925,0;8.9897,3.9149,0;10.1074,2.5766,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;10.6998,4.2073,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7535,3.4334,0;9.4271,1.4431,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;9.8644,6.0921,0;10.8496,6.2634,0;10.2713,6.6704,0;7.9565,1.2476,0;7.3122,2.0124,0;11.021,5.2782,0;10.0358,5.1069,0;6.6784,.1804,0;
Duplicates	CHEMBL5199365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199365_p7.sdf