CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07259_p0 (6665)

Formula C₁₁H₁₁NS

MW 189.27

InChIKey YKNLMMDEWQZCLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.5741

PSA 54.26

MR 57.4284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.86499

PM7_Total_Energy_ev -1861.94166

PM7_Electronic_Energy_ev -10546.36584

PM7_Dipole_Debye 2.01046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 223.09

PM7_COSMO_Volue_cubic_ang 232.65

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.8680101152599353

OPENEYE_Name [4-(2-thienyl)phenyl]methanamine

SMILES c1cc(sc1)c2ccc(cc2)CN

Canonical_SMILES NCc1ccc(cc1)c1cccs1

InChI 1/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2

InChI_3D 1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2

AuxInfo 1/0/N:1,6,4,5,2,3,7,11,9,8,10,12,13/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;5.283,1.71,0;4.9753,2.6615,0;6.1853,2.9823,0;6.4517,2.1583,0;

Duplicates DB07259_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.sdf

Formula	C₁₁H₁₁NS
MW	189.27
InChIKey	YKNLMMDEWQZCLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.5741
PSA	54.26
MR	57.4284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.86499
PM7_Total_Energy_ev	-1861.94166
PM7_Electronic_Energy_ev	-10546.36584
PM7_Dipole_Debye	2.01046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	223.09
PM7_COSMO_Volue_cubic_ang	232.65
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.8680101152599353
OPENEYE_Name	[4-(2-thienyl)phenyl]methanamine
SMILES	c1cc(sc1)c2ccc(cc2)CN
Canonical_SMILES	NCc1ccc(cc1)c1cccs1
InChI	1/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
InChI_3D	1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
AuxInfo	1/0/N:1,6,4,5,2,3,7,11,9,8,10,12,13/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNSHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;/rC:;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;6.0806,2.4934,0;.5008,1.5426,0;-.2944,-.4041,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;1.2949,-.4049,0;-.7821,1.1061,0;5.283,1.71,0;4.9753,2.6615,0;6.1853,2.9823,0;6.4517,2.1583,0;
Duplicates	DB07259_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07259_p0.sdf