CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194983_p0 (108180)

Formula C₁₁H₁₂N₂S

MW 204.29

InChIKey JSAZQLBHWDPNPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.9204

PSA 53.16

MR 60.1247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.55499

PM7_Total_Energy_ev -2061.3784

PM7_Electronic_Energy_ev -11939.34075

PM7_Dipole_Debye 4.73943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 239.55

PM7_COSMO_Volue_cubic_ang 251.39

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.0195407369436738

OPENEYE_Name ~{N}-methyl-1-[5-(4-pyridyl)-2-thienyl]methanamine

SMILES c1cc(sc1c2ccncc2)CNC

Canonical_SMILES CNCc1ccc(s1)c1ccncc1

InChI 1/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3

InChI_3D 1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3

AuxInfo 1/0/N:10,2,1,3,4,5,6,11,7,9,8,13,12,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:s1;;;d3;s4;s3d4;d1s7;d2;;s9;s5d6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/rC:-.8107,-1.5853,0;-.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;.4999,-2.5407,0;2.6673,-4.0582,0;1.0862,-3.3508,0;0,2.0104,0;1.6725,-4.1609,0;.8111,-1.5856,0;-1.286,-1.43,0;-.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7186,-4.5555,0;2.6159,-3.5608,0;3.1646,-4.0068,0;1.4913,-3.0576,0;.6812,-3.644,0;1.4684,-4.6173,0;

Duplicates ChEBI194983_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.sdf

Formula	C₁₁H₁₂N₂S
MW	204.29
InChIKey	JSAZQLBHWDPNPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.9204
PSA	53.16
MR	60.1247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.55499
PM7_Total_Energy_ev	-2061.3784
PM7_Electronic_Energy_ev	-11939.34075
PM7_Dipole_Debye	4.73943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	239.55
PM7_COSMO_Volue_cubic_ang	251.39
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.0195407369436738
OPENEYE_Name	~{N}-methyl-1-[5-(4-pyridyl)-2-thienyl]methanamine
SMILES	c1cc(sc1c2ccncc2)CNC
Canonical_SMILES	CNCc1ccc(s1)c1ccncc1
InChI	1/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3
InChI_3D	1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3
AuxInfo	1/0/N:10,2,1,3,4,5,6,11,7,9,8,13,12,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:s1;;;d3;s4;s3d4;d1s7;d2;;s9;s5d6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/rC:-.8107,-1.5853,0;-.5017,-2.5379,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;.4999,-2.5407,0;2.6673,-4.0582,0;1.0862,-3.3508,0;0,2.0104,0;1.6725,-4.1609,0;.8111,-1.5856,0;-1.286,-1.43,0;-.7962,-2.9419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7186,-4.5555,0;2.6159,-3.5608,0;3.1646,-4.0068,0;1.4913,-3.0576,0;.6812,-3.644,0;1.4684,-4.6173,0;
Duplicates	ChEBI194983_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194983_p0.sdf