CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191148 (105010)

Formula C₁₃H₁₆N₂S

MW 232.34

InChIKey UPWPIFMHSFSVLE-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 4.44

logP 4.1139

PSA 53.16

MR 70.8467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.50807

PM7_Total_Energy_ev -2362.05859

PM7_Electronic_Energy_ev -15644.56342

PM7_Dipole_Debye 2.43238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 262.7

PM7_COSMO_Volue_cubic_ang 283.67

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.7087811452153727

OPENEYE_Name ~{N}-cyclohexyl-1,3-benzothiazol-2-amine

SMILES c1ccc2c(c1)nc(s2)NC3CCCCC3

Canonical_SMILES C1CCC(CC1)Nc1nc2c(s1)cccc2

InChI 1/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)

AuxInfo 1/1/N:8,9,10,1,2,11,12,3,4,13,5,6,7,15,14,16/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s5d7;s7s13;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.0512,2.7019,0;6.8785,1.7169,0;6.2882,3.3484,0;5.9333,1.3749,0;5.343,3.0064,0;5.1607,2.018,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.3024,3.1342,0;7.5209,2.5305,0;7.3785,1.7169,0;6.9649,1.2244,0;6.0395,3.7822,0;6.6725,3.6683,0;6.1833,.9419,0;5.5509,1.0528,0;4.843,3.0094,0;5.2581,3.4992,0;4.6915,2.1908,0;4.5358,.0694,0;

Duplicates ChEBI191148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.sdf

Formula	C₁₃H₁₆N₂S
MW	232.34
InChIKey	UPWPIFMHSFSVLE-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	4.44
logP	4.1139
PSA	53.16
MR	70.8467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.50807
PM7_Total_Energy_ev	-2362.05859
PM7_Electronic_Energy_ev	-15644.56342
PM7_Dipole_Debye	2.43238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	262.7
PM7_COSMO_Volue_cubic_ang	283.67
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.7087811452153727
OPENEYE_Name	~{N}-cyclohexyl-1,3-benzothiazol-2-amine
SMILES	c1ccc2c(c1)nc(s2)NC3CCCCC3
Canonical_SMILES	C1CCC(CC1)Nc1nc2c(s1)cccc2
InChI	1/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
AuxInfo	1/1/N:8,9,10,1,2,11,12,3,4,13,5,6,7,15,14,16/E:(2,3)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;s5d7;s7s13;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.0512,2.7019,0;6.8785,1.7169,0;6.2882,3.3484,0;5.9333,1.3749,0;5.343,3.0064,0;5.1607,2.018,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.3024,3.1342,0;7.5209,2.5305,0;7.3785,1.7169,0;6.9649,1.2244,0;6.0395,3.7822,0;6.6725,3.6683,0;6.1833,.9419,0;5.5509,1.0528,0;4.843,3.0094,0;5.2581,3.4992,0;4.6915,2.1908,0;4.5358,.0694,0;
Duplicates	ChEBI191148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191148.sdf