CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09170_s0_p0 (8799)

Formula C₂₀H₂₆N₂O₂S

MW 358.5

InChIKey GLAAETOTOUGGSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.627

PSA 72.02

MR 107.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.84425

PM7_Total_Energy_ev -3946.76015

PM7_Electronic_Energy_ev -32706.66477

PM7_Dipole_Debye 3.89821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 381.39

PM7_COSMO_Volue_cubic_ang 446.43

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.350343447327514

OPENEYE_Name ~{N}-[1-[(2~{R})-2-hydroxy-2-(2-thienyl)ethyl]-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)CC(c3cccs3)O

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)C[C@H](c1cccs1)O

InChI 1/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3

InChI_3D 1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,12,13,14,15,8,19,9,16,20,10,11,21,22,24,23,25/E:(4,5)(7,8)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s11s17;;s10s19;s14s15s19;s9s11s16;d11;s20;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.5015,6.5528,0;-.4655,-3.165,0;1.1642,-3.76,0;-.8097,5.5999,0;.4984,6.5516,0;.5235,-2.9855,0;0,5.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;2.7506,-1.9356,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;1,4.0104,0;.8121,5.6017,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7955,6.9573,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.2852,5.4453,0;.7915,6.9567,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;

Duplicates DB09170_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.sdf

Formula	C₂₀H₂₆N₂O₂S
MW	358.5
InChIKey	GLAAETOTOUGGSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.627
PSA	72.02
MR	107.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.84425
PM7_Total_Energy_ev	-3946.76015
PM7_Electronic_Energy_ev	-32706.66477
PM7_Dipole_Debye	3.89821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	381.39
PM7_COSMO_Volue_cubic_ang	446.43
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.350343447327514
OPENEYE_Name	~{N}-[1-[(2~{R})-2-hydroxy-2-(2-thienyl)ethyl]-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)CC(c3cccs3)O
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)C[C@H](c1cccs1)O
InChI	1/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3
InChI_3D	1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,12,13,14,15,8,19,9,16,20,10,11,21,22,24,23,25/E:(4,5)(7,8)(10,11)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s11s17;;s10s19;s14s15s19;s9s11s16;d11;s20;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.5015,6.5528,0;-.4655,-3.165,0;1.1642,-3.76,0;-.8097,5.5999,0;.4984,6.5516,0;.5235,-2.9855,0;0,5.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;2.7506,-1.9356,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;1,4.0104,0;.8121,5.6017,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7955,6.9573,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.2852,5.4453,0;.7915,6.9567,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;
Duplicates	DB09170_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p0.sdf