CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197048_p7 (2539899)

Formula C₁₈H₂₄N₅OS

MW 358.48

InChIKey LINCBYHOPGCJSS-LGMMHFQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 1.3033

PSA 91.97

MR 104.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.4188

PM7_Total_Energy_ev -3930.50365

PM7_Electronic_Energy_ev -34381.88442

PM7_Dipole_Debye 10.24699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.887

PM7_LUMO_Energy_ev -4.415

PM7_COSMO_Area_square_ang 346.44

PM7_COSMO_Volue_cubic_ang 449.08

PM7_Electron_Affinity_ev 4.415

PM7_Ionization_Energy_ev 11.887

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -8.151

PM7_Electronigativity_ev 8.151

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 8.891702489293362

OPENEYE_Name (~{S})-benzyl-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](C)CCCNc2nn3c(=O)cc(nc3s2)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCC[N@@H+](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)/p+1/fC18H24N5OS/h19,22H/q+1

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)/p+1

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:49cCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:8.2906,7.4398,0;7.2906,7.4426,0;8.7932,6.5752,0;6.788,6.5721,0;8.2906,5.7047,0;7.2855,5.6987,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.735,2.0007,0;7.1517,3.4666,0;6.7855,4.8326,0;-.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;8.5406,7.8728,0;7.0412,7.876,0;9.2932,6.576,0;6.288,6.5735,0;8.5419,5.2724,0;-.4327,-.2506,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;7.4016,3.8997,0;6.9017,3.0336,0;7.5847,3.2166,0;6.3525,5.0826,0;7.2186,4.5827,0;-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;6.2187,2.8505,0;5.3526,3.3505,0;4.5358,.0694,0;5.8526,4.2165,0;

Duplicates CHEMBL5197048_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.sdf

Formula	C₁₈H₂₄N₅OS
MW	358.48
InChIKey	LINCBYHOPGCJSS-LGMMHFQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	1.3033
PSA	91.97
MR	104.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.4188
PM7_Total_Energy_ev	-3930.50365
PM7_Electronic_Energy_ev	-34381.88442
PM7_Dipole_Debye	10.24699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.887
PM7_LUMO_Energy_ev	-4.415
PM7_COSMO_Area_square_ang	346.44
PM7_COSMO_Volue_cubic_ang	449.08
PM7_Electron_Affinity_ev	4.415
PM7_Ionization_Energy_ev	11.887
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-8.151
PM7_Electronigativity_ev	8.151
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	8.891702489293362
OPENEYE_Name	(~{S})-benzyl-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCCNc2nn3c(=O)cc(nc3s2)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCC[N@@H+](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)/p+1/fC18H24N5OS/h19,22H/q+1
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)/p+1
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:49cCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:8.2906,7.4398,0;7.2906,7.4426,0;8.7932,6.5752,0;6.788,6.5721,0;8.2906,5.7047,0;7.2855,5.6987,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.735,2.0007,0;7.1517,3.4666,0;6.7855,4.8326,0;-.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;8.5406,7.8728,0;7.0412,7.876,0;9.2932,6.576,0;6.288,6.5735,0;8.5419,5.2724,0;-.4327,-.2506,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;7.4016,3.8997,0;6.9017,3.0336,0;7.5847,3.2166,0;6.3525,5.0826,0;7.2186,4.5827,0;-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;6.2187,2.8505,0;5.3526,3.3505,0;4.5358,.0694,0;5.8526,4.2165,0;
Duplicates	CHEMBL5197048_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197048_p7.sdf