CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183348 (98161)

Formula C₁₄H₁₉NS

MW 233.37

InChIKey MJWMPQJTRWLIKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.9

logP 3.9193

PSA 41.13

MR 68.85

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.22321

PM7_Total_Energy_ev -2339.78494

PM7_Electronic_Energy_ev -17296.21958

PM7_Dipole_Debye 1.10526

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 249.45

PM7_COSMO_Volue_cubic_ang 287.75

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.6884968428437794

OPENEYE_Name 4-(1-adamantyl)-2-methyl-thiazole

SMILES c1c(nc(s1)C)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES Cc1scc(n1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C14H19NS/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3

InChI_3D 1S/C14H19NS/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3/t10-,11+,12-,14-

AuxInfo 1/0/N:14,4,5,6,7,8,9,1,3,10,11,12,2,13,15,16/E:(2,3,4)(5,6,7)(10,11,12)/rA:35nCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s4s5s7;s4s6s8;s5s6s9;s2s7s8s9;s3;s2d3;s1s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.3678,-1.6772,0;-1.7293,-2.9249,0;-1.5778,-2.2291,0;-1.6876,-1.1064,0;-1.5628,-.5414,0;-.0047,-1.7019,0;-2.3241,-2.0357,0;-2.1577,-1.4144,0;-.6253,-2.5882,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-3.6794,-2.0682,0;-3.6316,-1.2524,0;-1.5375,-3.3867,0;-2.1701,-3.161,0;-1.5948,-2.7288,0;-2.0566,-2.3731,0;-2.1635,-.953,0;-1.6759,-.6066,0;-2.0045,-.307,0;-1.3785,-.0767,0;.3758,-1.3776,0;.3652,-2.0383,0;-2.6291,-2.4319,0;-2.4372,-.9998,0;-.3315,-2.9928,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI183348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.sdf

Formula	C₁₄H₁₉NS
MW	233.37
InChIKey	MJWMPQJTRWLIKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.9
logP	3.9193
PSA	41.13
MR	68.85
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.22321
PM7_Total_Energy_ev	-2339.78494
PM7_Electronic_Energy_ev	-17296.21958
PM7_Dipole_Debye	1.10526
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	249.45
PM7_COSMO_Volue_cubic_ang	287.75
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.6884968428437794
OPENEYE_Name	4-(1-adamantyl)-2-methyl-thiazole
SMILES	c1c(nc(s1)C)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	Cc1scc(n1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C14H19NS/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3
InChI_3D	1S/C14H19NS/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3/t10-,11+,12-,14-
AuxInfo	1/0/N:14,4,5,6,7,8,9,1,3,10,11,12,2,13,15,16/E:(2,3,4)(5,6,7)(10,11,12)/rA:35nCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s4s5s7;s4s6s8;s5s6s9;s2s7s8s9;s3;s2d3;s1s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:-.3065,.9519,0;;1.3131,.9519,0;-3.3678,-1.6772,0;-1.7293,-2.9249,0;-1.5778,-2.2291,0;-1.6876,-1.1064,0;-1.5628,-.5414,0;-.0047,-1.7019,0;-2.3241,-2.0357,0;-2.1577,-1.4144,0;-.6253,-2.5882,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-3.6794,-2.0682,0;-3.6316,-1.2524,0;-1.5375,-3.3867,0;-2.1701,-3.161,0;-1.5948,-2.7288,0;-2.0566,-2.3731,0;-2.1635,-.953,0;-1.6759,-.6066,0;-2.0045,-.307,0;-1.3785,-.0767,0;.3758,-1.3776,0;.3652,-2.0383,0;-2.6291,-2.4319,0;-2.4372,-.9998,0;-.3315,-2.9928,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI183348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183348.sdf