CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102088_p7 (2253)

Formula C₁₆H₂₀N₃OS

MW 302.41

InChIKey COXDDTLVAWXUPJ-ZFDYCDNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.0306

PSA 67.69

MR 90.6737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.17417

PM7_Total_Energy_ev -3257.76202

PM7_Electronic_Energy_ev -25977.23401

PM7_Dipole_Debye 10.23489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 296.5

PM7_COSMO_Volue_cubic_ang 378.72

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -7.8625

PM7_Electronigativity_ev 7.8625

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 7.838076106250792

OPENEYE_Name 3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-4-(2-phenylethoxy)-1,2,5-thiadiazole

SMILES c1ccc(cc1)CCOc2c(nsn2)C3=CCC[NH+](C3)C

Canonical_SMILES C[N@@H+]1CCC=C(C1)c1nsnc1OCCc1ccccc1

InChI 1/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3/p+1/fC16H20N3OS/h19H/q+1

InChI_3D 1S/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3/p+1

AuxInfo 1/1/N:14,1,2,3,11,4,5,9,15,13,16,12,6,10,7,8,17,18,19,20,21/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;s15;d7;d8;s12s13s14;s8s16;s17s18;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-7.6258,2.9198,0;-6.8857,3.5922,0;-7.4192,1.9413,0;-5.9292,3.2831,0;-6.4628,1.6322,0;-5.7129,2.3015,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;-8.1016,3.0735,0;-6.9911,4.081,0;-7.7908,1.6067,0;-5.5591,3.6193,0;-6.3595,1.143,0;0,-.5,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;.3221,2.3928,0;

Duplicates CHEMBL102088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.sdf

Formula	C₁₆H₂₀N₃OS
MW	302.41
InChIKey	COXDDTLVAWXUPJ-ZFDYCDNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.0306
PSA	67.69
MR	90.6737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.17417
PM7_Total_Energy_ev	-3257.76202
PM7_Electronic_Energy_ev	-25977.23401
PM7_Dipole_Debye	10.23489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	296.5
PM7_COSMO_Volue_cubic_ang	378.72
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-7.8625
PM7_Electronigativity_ev	7.8625
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	7.838076106250792
OPENEYE_Name	3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-4-(2-phenylethoxy)-1,2,5-thiadiazole
SMILES	c1ccc(cc1)CCOc2c(nsn2)C3=CCC[NH+](C3)C
Canonical_SMILES	C[N@@H+]1CCC=C(C1)c1nsnc1OCCc1ccccc1
InChI	1/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3/p+1/fC16H20N3OS/h19H/q+1
InChI_3D	1S/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3/p+1
AuxInfo	1/1/N:14,1,2,3,11,4,5,9,15,13,16,12,6,10,7,8,17,18,19,20,21/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;s15;d7;d8;s12s13s14;s8s16;s17s18;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-7.6258,2.9198,0;-6.8857,3.5922,0;-7.4192,1.9413,0;-5.9292,3.2831,0;-6.4628,1.6322,0;-5.7129,2.3015,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;-8.1016,3.0735,0;-6.9911,4.081,0;-7.7908,1.6067,0;-5.5591,3.6193,0;-6.3595,1.143,0;0,-.5,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;.3221,2.3928,0;
Duplicates	CHEMBL102088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102088_p7.sdf