CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185598 (100212)

Formula C₁₄H₁₉NS

MW 233.37

InChIKey SJZWEHXSUIPACF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.8092

PSA 41.13

MR 73.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.81437

PM7_Total_Energy_ev -2339.43084

PM7_Electronic_Energy_ev -15403.97704

PM7_Dipole_Debye 1.40385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 288.64

PM7_COSMO_Volue_cubic_ang 309.11

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.8832722032450895

OPENEYE_Name 2-heptyl-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)CCCCCCC

Canonical_SMILES CCCCCCCc1nc2c(s1)cccc2

InChI 1/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3

InChI_3D 1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3

AuxInfo 1/0/N:8,10,12,14,13,11,1,2,3,4,9,5,6,7,15,16/rA:35nCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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;4.2861,-5.4976,0;4.2858,.5024,0;4.2861,-4.4976,0;4.2859,-.4976,0;4.286,-3.4976,0;4.2859,-1.4976,0;4.286,-2.4976,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7861,-5.4976,0;3.7861,-5.4977,0;4.2862,-5.9976,0;4.7858,.5024,0;4.2858,1.0024,0;3.7861,-4.4977,0;4.7861,-4.4976,0;4.7859,-.4976,0;3.7859,-.4977,0;3.786,-3.4977,0;4.786,-3.4976,0;4.7859,-1.4976,0;3.7859,-1.4977,0;3.786,-2.4977,0;4.786,-2.4976,0;

Duplicates ChEBI185598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.sdf

Formula	C₁₄H₁₉NS
MW	233.37
InChIKey	SJZWEHXSUIPACF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.8092
PSA	41.13
MR	73.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.81437
PM7_Total_Energy_ev	-2339.43084
PM7_Electronic_Energy_ev	-15403.97704
PM7_Dipole_Debye	1.40385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	288.64
PM7_COSMO_Volue_cubic_ang	309.11
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.8832722032450895
OPENEYE_Name	2-heptyl-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)CCCCCCC
Canonical_SMILES	CCCCCCCc1nc2c(s1)cccc2
InChI	1/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
InChI_3D	1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
AuxInfo	1/0/N:8,10,12,14,13,11,1,2,3,4,9,5,6,7,15,16/rA:35nCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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;4.2861,-5.4976,0;4.2858,.5024,0;4.2861,-4.4976,0;4.2859,-.4976,0;4.286,-3.4976,0;4.2859,-1.4976,0;4.286,-2.4976,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.7861,-5.4976,0;3.7861,-5.4977,0;4.2862,-5.9976,0;4.7858,.5024,0;4.2858,1.0024,0;3.7861,-4.4977,0;4.7861,-4.4976,0;4.7859,-.4976,0;3.7859,-.4977,0;3.786,-3.4977,0;4.786,-3.4976,0;4.7859,-1.4976,0;3.7859,-1.4977,0;3.786,-2.4977,0;4.786,-2.4976,0;
Duplicates	ChEBI185598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185598.sdf