CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189750_s0_p0 (2531866)

Formula C₁₄H₁₄N₂S

MW 242.34

InChIKey FHUXJTBOEVJJIA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.2516

PSA 49.69

MR 80.1627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.79923

PM7_Total_Energy_ev -2456.89297

PM7_Electronic_Energy_ev -16241.75106

PM7_Dipole_Debye 1.86609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 269.55

PM7_COSMO_Volue_cubic_ang 291.13

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 2.843907702888583

OPENEYE_Name (4~{S})-4-methyl-~{N}-(1-naphthyl)-4,5-dihydrothiazol-2-amine

SMILES c1ccc2c(c1)cccc2NC3=NC(CS3)C

Canonical_SMILES C[C@H]1CSC(=N1)Nc1cccc2c1cccc2

InChI 1/C14H14N2S/c1-10-9-17-14(15-10)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H14N2S/c1-10-9-17-14(15-10)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,6,5,7,12,13,8,9,10,11,15,16,17/F:m/rA:31cCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s13;d11s13;s10s11;s11s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s14;s14;s16;/rC:5.8701,1.5145,0;5.1218,2.1864,0;3.5468,-1.0695,0;5.6606,.5361,0;4.1641,1.8799,0;4.5016,-.7562,0;2.7994,-.3966,0;4.7094,.222,0;3.962,.8949,0;3.0068,.5895,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;6.3456,1.6689,0;5.2265,2.6753,0;3.4436,-1.5587,0;6.0327,.2022,0;3.7921,2.214,0;4.8736,-1.0902,0;2.324,-.5516,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;

Duplicates CHEMBL5189750_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.sdf

Formula	C₁₄H₁₄N₂S
MW	242.34
InChIKey	FHUXJTBOEVJJIA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.2516
PSA	49.69
MR	80.1627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.79923
PM7_Total_Energy_ev	-2456.89297
PM7_Electronic_Energy_ev	-16241.75106
PM7_Dipole_Debye	1.86609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	269.55
PM7_COSMO_Volue_cubic_ang	291.13
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	2.843907702888583
OPENEYE_Name	(4~{S})-4-methyl-~{N}-(1-naphthyl)-4,5-dihydrothiazol-2-amine
SMILES	c1ccc2c(c1)cccc2NC3=NC(CS3)C
Canonical_SMILES	C[C@H]1CSC(=N1)Nc1cccc2c1cccc2
InChI	1/C14H14N2S/c1-10-9-17-14(15-10)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H14N2S/c1-10-9-17-14(15-10)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,6,5,7,12,13,8,9,10,11,15,16,17/F:m/rA:31cCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s13;d11s13;s10s11;s11s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s14;s14;s16;/rC:5.8701,1.5145,0;5.1218,2.1864,0;3.5468,-1.0695,0;5.6606,.5361,0;4.1641,1.8799,0;4.5016,-.7562,0;2.7994,-.3966,0;4.7094,.222,0;3.962,.8949,0;3.0068,.5895,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;6.3456,1.6689,0;5.2265,2.6753,0;3.4436,-1.5587,0;6.0327,.2022,0;3.7921,2.214,0;4.8736,-1.0902,0;2.324,-.5516,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.3692,1.7486,0;
Duplicates	CHEMBL5189750_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189750_s0_p0.sdf