CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194286_p7 (107554)

Formula C₁₈H₁₉N₂S

MW 295.42

InChIKey VIAWQQIRDZIPNF-PREHUAGWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.4379

PSA 45.57

MR 93.9607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.39568

PM7_Total_Energy_ev -3009.63462

PM7_Electronic_Energy_ev -23047.95391

PM7_Dipole_Debye 6.76253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.638

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 316.07

PM7_COSMO_Volue_cubic_ang 365.09

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.638

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -7.708

PM7_Electronigativity_ev 7.708

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 7.558939440203562

OPENEYE_Name 2-[(1~{R},3~{S})-1-benzylpyrrolidin-1-ium-3-yl]-1,3-benzothiazole

SMILES c1ccc(cc1)C[NH+]2CCC(C2)c3nc4ccccc4s3

Canonical_SMILES c1ccc(cc1)C[N@@H+]1CC[C@@H](C1)c1nc2c(s1)cccc2

InChI 1/C18H18N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h1-9,15H,10-13H2/p+1/fC18H19N2S/h20H/q+1

InChI_3D 1S/C18H18N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h1-9,15H,10-13H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,18,16,10,17,11,12,13,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s14;;s13s14s16;s10;s11d13;s15s16s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;/rC:9.7106,-3.6843,0;8.7998,-4.0972,0;9.8142,-2.6897,0;;0,1.0058,0;7.9843,-3.5095,0;8.9987,-2.102,0;.868,-.4978,0;.868,1.5138,0;8.0796,-2.5089,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;7.2683,-1.9242,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;10.1162,-3.9767,0;8.7501,-4.5948,0;10.2705,-2.4852,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5289,-3.716,0;9.0505,-1.6047,0;.8677,-.9978,0;.868,2.0138,0;5.8602,1.1877,0;6.4719,.9156,0;6.9184,.1401,0;6.8499,-.5247,0;4.7761,-.9692,0;4.4413,-.3896,0;4.9831,.9996,0;6.976,-2.3299,0;7.5607,-1.5186,0;5.5997,-1.3347,0;

Duplicates ChEBI194286_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.sdf

Formula	C₁₈H₁₉N₂S
MW	295.42
InChIKey	VIAWQQIRDZIPNF-PREHUAGWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.4379
PSA	45.57
MR	93.9607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.39568
PM7_Total_Energy_ev	-3009.63462
PM7_Electronic_Energy_ev	-23047.95391
PM7_Dipole_Debye	6.76253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.638
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	316.07
PM7_COSMO_Volue_cubic_ang	365.09
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.638
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-7.708
PM7_Electronigativity_ev	7.708
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	7.558939440203562
OPENEYE_Name	2-[(1~{R},3~{S})-1-benzylpyrrolidin-1-ium-3-yl]-1,3-benzothiazole
SMILES	c1ccc(cc1)C[NH+]2CCC(C2)c3nc4ccccc4s3
Canonical_SMILES	c1ccc(cc1)C[N@@H+]1CC[C@@H](C1)c1nc2c(s1)cccc2
InChI	1/C18H18N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h1-9,15H,10-13H2/p+1/fC18H19N2S/h20H/q+1
InChI_3D	1S/C18H18N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h1-9,15H,10-13H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,18,16,10,17,11,12,13,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s14;;s13s14s16;s10;s11d13;s15s16s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;/rC:9.7106,-3.6843,0;8.7998,-4.0972,0;9.8142,-2.6897,0;;0,1.0058,0;7.9843,-3.5095,0;8.9987,-2.102,0;.868,-.4978,0;.868,1.5138,0;8.0796,-2.5089,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.0151,.7123,0;6.5142,-.1542,0;4.9304,-.4936,0;5.0358,.5024,0;7.2683,-1.9242,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;10.1162,-3.9767,0;8.7501,-4.5948,0;10.2705,-2.4852,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5289,-3.716,0;9.0505,-1.6047,0;.8677,-.9978,0;.868,2.0138,0;5.8602,1.1877,0;6.4719,.9156,0;6.9184,.1401,0;6.8499,-.5247,0;4.7761,-.9692,0;4.4413,-.3896,0;4.9831,.9996,0;6.976,-2.3299,0;7.5607,-1.5186,0;5.5997,-1.3347,0;
Duplicates	ChEBI194286_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p7.sdf