CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194286_p0 (107553)

Formula C₁₈H₁₈N₂S

MW 294.41

InChIKey VIAWQQIRDZIPNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.2237

PSA 44.37

MR 92.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.58776

PM7_Total_Energy_ev -3002.03228

PM7_Electronic_Energy_ev -21935.55407

PM7_Dipole_Debye 1.97032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 323.56

PM7_COSMO_Volue_cubic_ang 361.03

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.9743022471910114

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

SMILES c1ccc(cc1)CN2CCC(C2)c3nc4ccccc4s3

Canonical_SMILES c1ccc(cc1)CN1CC[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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:39cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/rC:6.695,-4.8211,0;5.742,-4.5179,0;7.4379,-4.1517,0;;0,1.0058,0;5.5299,-3.5353,0;7.2258,-3.1692,0;.868,-.4978,0;.868,1.5138,0;6.2707,-2.856,0;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;6.0597,-1.8785,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;6.8005,-5.3099,0;5.372,-4.8542,0;7.9137,-4.3054,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0534,-3.3837,0;7.5973,-2.8345,0;.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;5.5709,-1.984,0;6.5484,-1.773,0;

Duplicates ChEBI194286_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.sdf

Formula	C₁₈H₁₈N₂S
MW	294.41
InChIKey	VIAWQQIRDZIPNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.2237
PSA	44.37
MR	92.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.58776
PM7_Total_Energy_ev	-3002.03228
PM7_Electronic_Energy_ev	-21935.55407
PM7_Dipole_Debye	1.97032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	323.56
PM7_COSMO_Volue_cubic_ang	361.03
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.9743022471910114
OPENEYE_Name	2-[(1~{R},3~{S})-1-benzylpyrrolidin-3-yl]-1,3-benzothiazole
SMILES	c1ccc(cc1)CN2CCC(C2)c3nc4ccccc4s3
Canonical_SMILES	c1ccc(cc1)CN1CC[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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:39cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/rC:6.695,-4.8211,0;5.742,-4.5179,0;7.4379,-4.1517,0;;0,1.0058,0;5.5299,-3.5353,0;7.2258,-3.1692,0;.868,-.4978,0;.868,1.5138,0;6.2707,-2.856,0;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;6.0597,-1.8785,0;2.6938,-.3125,0;5.8486,-.901,0;2.6938,1.3169,0;6.8005,-5.3099,0;5.372,-4.8542,0;7.9137,-4.3054,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0534,-3.3837,0;7.5973,-2.8345,0;.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;5.5709,-1.984,0;6.5484,-1.773,0;
Duplicates	ChEBI194286_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194286_p0.sdf