CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09191_s0_p0 (8838)

Formula C₂₀H₂₅NS

MW 311.48

InChIKey FKHYYOUFMJBLAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.3026

PSA 37.33

MR 97.7477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.94846

PM7_Total_Energy_ev -3157.13372

PM7_Electronic_Energy_ev -26550.8416

PM7_Dipole_Debye 3.06185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev 0.016

PM7_COSMO_Area_square_ang 340.35

PM7_COSMO_Volue_cubic_ang 409.15

PM7_Electron_Affinity_ev -0.016

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.0915303677342822

OPENEYE_Name 3-[(1~{R})-3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl]-~{N}-methyl-propan-1-amine

SMILES c1ccc(cc1)C2(c3ccccc3C(S2)(C)C)CCCNC

Canonical_SMILES CNCCC[C@@]1(SC(c2c1cccc2)(C)C)c1ccccc1

InChI 1/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3

InChI_3D 1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,5,4,19,6,7,9,8,18,20,10,12,11,14,13,21,22/E:(1,2)(5,6)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s14;s14;;s13;s18;s19;s17s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2093,-2.1935,0;2.287,-2.2319,0;1.655,4.7743,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;1.0672,3.9653,0;3.2858,-.5036,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;1.2506,5.0682,0;2.0595,4.4804,0;1.949,5.1788,0;2.7439,1.4279,0;1.8304,1.0213,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;.5699,4.0176,0;

Duplicates DB09191_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.sdf

Formula	C₂₀H₂₅NS
MW	311.48
InChIKey	FKHYYOUFMJBLAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.3026
PSA	37.33
MR	97.7477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.94846
PM7_Total_Energy_ev	-3157.13372
PM7_Electronic_Energy_ev	-26550.8416
PM7_Dipole_Debye	3.06185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	0.016
PM7_COSMO_Area_square_ang	340.35
PM7_COSMO_Volue_cubic_ang	409.15
PM7_Electron_Affinity_ev	-0.016
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.0915303677342822
OPENEYE_Name	3-[(1~{R})-3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl]-~{N}-methyl-propan-1-amine
SMILES	c1ccc(cc1)C2(c3ccccc3C(S2)(C)C)CCCNC
Canonical_SMILES	CNCCC[C@@]1(SC(c2c1cccc2)(C)C)c1ccccc1
InChI	1/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
InChI_3D	1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,5,4,19,6,7,9,8,18,20,10,12,11,14,13,21,22/E:(1,2)(5,6)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s14;s14;;s13;s18;s19;s17s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2093,-2.1935,0;2.287,-2.2319,0;1.655,4.7743,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;1.0672,3.9653,0;3.2858,-.5036,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;1.2506,5.0682,0;2.0595,4.4804,0;1.949,5.1788,0;2.7439,1.4279,0;1.8304,1.0213,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;.5699,4.0176,0;
Duplicates	DB09191_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09191_s0_p0.sdf