CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195133 (108329)

Formula C₇H₁₂N₂S

MW 156.25

InChIKey CUWZBHVYLVGOAB-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.604

PSA 67.15

MR 45.7884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.43335

PM7_Total_Energy_ev -1571.06132

PM7_Electronic_Energy_ev -8500.09322

PM7_Dipole_Debye 1.42406

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 190.71

PM7_COSMO_Volue_cubic_ang 198.26

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.501098549274637

OPENEYE_Name 4-~{tert}-butylthiazol-2-amine

SMILES c1c(nc(s1)N)C(C)(C)C

Canonical_SMILES CC(c1csc(n1)N)(C)C

InChI 1/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)

AuxInfo 1/1/N:4,5,6,1,2,3,7,9,8,10/E:(1,2,3)/F:m/E:m/rA:22nCCCCCCCNNSHHHHHHHHHHHH/rB:d1;;;;;s2s4s5s6;s2d3;s3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.2223,-2.0033,0;-1.6194,-2.2226,0;-1.8387,-.8256,0;-1.0305,-1.4144,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.7821,1.1062,0;.0722,-1.5992,0;-.5167,-2.4074,0;.1819,-2.2977,0;-2.0235,-1.9282,0;-1.2152,-2.5171,0;-1.9138,-2.6268,0;-2.1332,-1.2297,0;-1.5443,-.4214,0;-2.2429,-.5311,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates ChEBI195133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.sdf

Formula	C₇H₁₂N₂S
MW	156.25
InChIKey	CUWZBHVYLVGOAB-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.604
PSA	67.15
MR	45.7884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.43335
PM7_Total_Energy_ev	-1571.06132
PM7_Electronic_Energy_ev	-8500.09322
PM7_Dipole_Debye	1.42406
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	190.71
PM7_COSMO_Volue_cubic_ang	198.26
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.501098549274637
OPENEYE_Name	4-~{tert}-butylthiazol-2-amine
SMILES	c1c(nc(s1)N)C(C)(C)C
Canonical_SMILES	CC(c1csc(n1)N)(C)C
InChI	1/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)
AuxInfo	1/1/N:4,5,6,1,2,3,7,9,8,10/E:(1,2,3)/F:m/E:m/rA:22nCCCCCCCNNSHHHHHHHHHHHH/rB:d1;;;;;s2s4s5s6;s2d3;s3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.2223,-2.0033,0;-1.6194,-2.2226,0;-1.8387,-.8256,0;-1.0305,-1.4144,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-.7821,1.1062,0;.0722,-1.5992,0;-.5167,-2.4074,0;.1819,-2.2977,0;-2.0235,-1.9282,0;-1.2152,-2.5171,0;-1.9138,-2.6268,0;-2.1332,-1.2297,0;-1.5443,-.4214,0;-2.2429,-.5311,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	ChEBI195133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195133.sdf