CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195009 (108212)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey QFCCFXMBXQMKQQ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.5065

PSA 70.23

MR 64.4042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.92705

PM7_Total_Energy_ev -2479.86401

PM7_Electronic_Energy_ev -15218.87656

PM7_Dipole_Debye 2.27231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 251.91

PM7_COSMO_Volue_cubic_ang 277.77

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 3.315175729600953

OPENEYE_Name ~{N}-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)NCCc2ccncc2

Canonical_SMILES O=C(c1cccs1)NCCc1ccncc1

InChI 1/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,11,5,6,12,7,8,9,10,13,14,15,16/E:(3,4)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;s9;s8;s11;s5d6;s10s12;d10;s7s9;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s14;/rC:1.3676,-6.0424,0;1.6757,-5.0895,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3676,-6.0412,0;;.866,-4.5,0;.866,-3.5,0;0,-1,0;0,-2,0;0,2.0104,0;0,-3,0;1.7321,-3,0;.0539,-5.0913,0;1.6615,-6.4469,0;2.1512,-4.9349,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0745,-6.4463,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;

Duplicates ChEBI195009

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	QFCCFXMBXQMKQQ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.5065
PSA	70.23
MR	64.4042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.92705
PM7_Total_Energy_ev	-2479.86401
PM7_Electronic_Energy_ev	-15218.87656
PM7_Dipole_Debye	2.27231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	251.91
PM7_COSMO_Volue_cubic_ang	277.77
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	3.315175729600953
OPENEYE_Name	~{N}-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NCCc2ccncc2
Canonical_SMILES	O=C(c1cccs1)NCCc1ccncc1
InChI	1/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,11,5,6,12,7,8,9,10,13,14,15,16/E:(3,4)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;s9;s8;s11;s5d6;s10s12;d10;s7s9;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s14;/rC:1.3676,-6.0424,0;1.6757,-5.0895,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3676,-6.0412,0;;.866,-4.5,0;.866,-3.5,0;0,-1,0;0,-2,0;0,2.0104,0;0,-3,0;1.7321,-3,0;.0539,-5.0913,0;1.6615,-6.4469,0;2.1512,-4.9349,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0745,-6.4463,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;
Duplicates	ChEBI195009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195009.sdf