CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197048_p0 (2539898)

Formula C₁₈H₂₃N₅OS

MW 357.47

InChIKey LINCBYHOPGCJSS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.7204

PSA 90.77

MR 102.824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.80096

PM7_Total_Energy_ev -3922.71193

PM7_Electronic_Energy_ev -33200.33276

PM7_Dipole_Debye 7.0491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 347.89

PM7_COSMO_Volue_cubic_ang 444.99

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 3.5900764129981946

OPENEYE_Name 2-[3-[benzyl(methyl)amino]propylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1ccc(cc1)CN(C)CCCNc2nn3c(=O)cc(nc3s2)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCCN(Cc1ccccc1)C

InChI 1/C18H23N5OS/c1-3-15-12-16(24)23-18(20-15)25-17(21-23)19-10-7-11-22(2)13-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H23N5OS/c1-3-15-12-16(24)23-18(20-15)25-17(21-23)19-10-7-11-22(2)13-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:12,13,15,1,2,3,16,4,5,17,18,7,14,6,8,9,11,10,22,19,20,23,21,24,25/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6;s8s12;;s16;s16;s8d10;d11;s9s10s20;s11s17;s13s14s18;d9;s10s11;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:10.296,3.9668,0;9.7985,3.0993,0;9.7984,4.8343,0;8.7933,3.0992,0;8.7932,4.8342,0;8.2856,3.9667,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.735,2.0007,0;5.7855,4.8326,0;7.2856,3.9666,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;5.7856,3.1005,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2856,3.9666,0;.8675,-1.4978,0;2.6938,1.3169,0;10.796,3.9668,0;10.0492,2.6666,0;10.0491,5.2669,0;8.5447,2.6655,0;8.5445,5.268,0;-.4327,-.2506,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;6.2185,5.0826,0;5.3526,4.5825,0;5.5355,5.2656,0;7.2856,3.4666,0;7.2856,4.4666,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.3526,3.3505,0;6.2187,2.8505,0;4.5358,.0694,0;

Duplicates CHEMBL5197048_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.sdf

Formula	C₁₈H₂₃N₅OS
MW	357.47
InChIKey	LINCBYHOPGCJSS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.7204
PSA	90.77
MR	102.824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.80096
PM7_Total_Energy_ev	-3922.71193
PM7_Electronic_Energy_ev	-33200.33276
PM7_Dipole_Debye	7.0491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	347.89
PM7_COSMO_Volue_cubic_ang	444.99
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	3.5900764129981946
OPENEYE_Name	2-[3-[benzyl(methyl)amino]propylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1ccc(cc1)CN(C)CCCNc2nn3c(=O)cc(nc3s2)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCCN(Cc1ccccc1)C
InChI	1/C18H23N5OS/c1-3-15-12-16(24)23-18(20-15)25-17(21-23)19-10-7-11-22(2)13-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H23N5OS/c1-3-15-12-16(24)23-18(20-15)25-17(21-23)19-10-7-11-22(2)13-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:12,13,15,1,2,3,16,4,5,17,18,7,14,6,8,9,11,10,22,19,20,23,21,24,25/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6;s8s12;;s16;s16;s8d10;d11;s9s10s20;s11s17;s13s14s18;d9;s10s11;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:10.296,3.9668,0;9.7985,3.0993,0;9.7984,4.8343,0;8.7933,3.0992,0;8.7932,4.8342,0;8.2856,3.9667,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.735,2.0007,0;5.7855,4.8326,0;7.2856,3.9666,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;5.7856,3.1005,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2856,3.9666,0;.8675,-1.4978,0;2.6938,1.3169,0;10.796,3.9668,0;10.0492,2.6666,0;10.0491,5.2669,0;8.5447,2.6655,0;8.5445,5.268,0;-.4327,-.2506,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;6.2185,5.0826,0;5.3526,4.5825,0;5.5355,5.2656,0;7.2856,3.4666,0;7.2856,4.4666,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.3526,3.3505,0;6.2187,2.8505,0;4.5358,.0694,0;
Duplicates	CHEMBL5197048_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p0.sdf