CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195034_p0 (108232)

Formula C₁₁H₁₄N₂OS

MW 222.3

InChIKey IEZMYQWDZMERPS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.1086

PSA 58.92

MR 69.1487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.62086

PM7_Total_Energy_ev -2383.71186

PM7_Electronic_Energy_ev -14663.04225

PM7_Dipole_Debye 2.35248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 253.97

PM7_COSMO_Volue_cubic_ang 262.81

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 2.660152098831031

OPENEYE_Name ~{N}-(2-ethoxyphenyl)-4,5-dihydrothiazol-2-amine

SMILES c1ccc(c(c1)NC2=NCCS2)OCC

Canonical_SMILES CCOc1ccccc1NC1=NCCS1

InChI 1/C11H14N2OS/c1-2-14-10-6-4-3-5-9(10)13-11-12-7-8-15-11/h3-6H,2,7-8H2,1H3,(H,12,13)/f/h13H

InChI_3D 1S/C11H14N2OS/c1-2-14-10-6-4-3-5-9(10)13-11-12-7-8-15-11/h3-6H,2,7-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,11,1,2,3,4,8,9,5,6,7,12,13,14,15/F:m/rA:29nCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;d7s8;s5s7;s6s11;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;/rC:4.7046,.2316,0;4.5011,-.7475,0;3.9623,.9017,0;3.5456,-1.0597,0;3.0068,.5895,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.4304,-2.6603,0;1.6368,-1.6818,0;1.0014,0,0;2.2646,1.2597,0;1.8431,-.7033,0;.5007,1.5426,0;5.1799,.3869,0;4.8737,-1.0809,0;4.0662,1.3908,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.9197,-2.7634,0;.9412,-2.5571,0;1.3273,-3.1495,0;1.1475,-1.5786,0;2.126,-1.7849,0;2.3692,1.7486,0;

Duplicates ChEBI195034_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.sdf

Formula	C₁₁H₁₄N₂OS
MW	222.3
InChIKey	IEZMYQWDZMERPS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.1086
PSA	58.92
MR	69.1487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.62086
PM7_Total_Energy_ev	-2383.71186
PM7_Electronic_Energy_ev	-14663.04225
PM7_Dipole_Debye	2.35248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	253.97
PM7_COSMO_Volue_cubic_ang	262.81
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	2.660152098831031
OPENEYE_Name	~{N}-(2-ethoxyphenyl)-4,5-dihydrothiazol-2-amine
SMILES	c1ccc(c(c1)NC2=NCCS2)OCC
Canonical_SMILES	CCOc1ccccc1NC1=NCCS1
InChI	1/C11H14N2OS/c1-2-14-10-6-4-3-5-9(10)13-11-12-7-8-15-11/h3-6H,2,7-8H2,1H3,(H,12,13)/f/h13H
InChI_3D	1S/C11H14N2OS/c1-2-14-10-6-4-3-5-9(10)13-11-12-7-8-15-11/h3-6H,2,7-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,11,1,2,3,4,8,9,5,6,7,12,13,14,15/F:m/rA:29nCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;d7s8;s5s7;s6s11;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;/rC:4.7046,.2316,0;4.5011,-.7475,0;3.9623,.9017,0;3.5456,-1.0597,0;3.0068,.5895,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.4304,-2.6603,0;1.6368,-1.6818,0;1.0014,0,0;2.2646,1.2597,0;1.8431,-.7033,0;.5007,1.5426,0;5.1799,.3869,0;4.8737,-1.0809,0;4.0662,1.3908,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.9197,-2.7634,0;.9412,-2.5571,0;1.3273,-3.1495,0;1.1475,-1.5786,0;2.126,-1.7849,0;2.3692,1.7486,0;
Duplicates	ChEBI195034_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195034_p0.sdf