CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07734_p0 (7206)

Formula C₁₆H₂₄N₂OS

MW 292.44

InChIKey XNIXPLIQGKQSIE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.806

PSA 71.14

MR 90.2987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.51423

PM7_Total_Energy_ev -3134.15288

PM7_Electronic_Energy_ev -22768.26485

PM7_Dipole_Debye 4.55243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 345.8

PM7_COSMO_Volue_cubic_ang 380.47

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.4248758598577593

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-4-sulfanyl-butanamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS

Canonical_SMILES SCCCC(=O)NC1CCN(CC1)Cc1ccccc1

InChI 1/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/f/h17H

InChI_3D 1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,15,4,5,14,8,9,10,11,16,13,6,12,7,18,17,19,20/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s7;s14;s15;s10s11s13;s7s12;d7;s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,4.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.4227,-3.0477,0;2.0647,-3.8144,0;2.7068,-4.581,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.3488,-5.3477,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-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;.5,3.0104,0;-.5,3.0104,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.6814,-4.1354,0;2.4481,-3.4933,0;2.3235,-4.902,0;3.0901,-4.26,0;1.6161,-1.2553,0;3.1774,-5.8174,0;

Duplicates DB07734_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.sdf

Formula	C₁₆H₂₄N₂OS
MW	292.44
InChIKey	XNIXPLIQGKQSIE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.806
PSA	71.14
MR	90.2987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.51423
PM7_Total_Energy_ev	-3134.15288
PM7_Electronic_Energy_ev	-22768.26485
PM7_Dipole_Debye	4.55243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	345.8
PM7_COSMO_Volue_cubic_ang	380.47
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.4248758598577593
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-4-sulfanyl-butanamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS
Canonical_SMILES	SCCCC(=O)NC1CCN(CC1)Cc1ccccc1
InChI	1/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)/f/h17H
InChI_3D	1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,15,4,5,14,8,9,10,11,16,13,6,12,7,18,17,19,20/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s6;s7;s14;s15;s10s11s13;s7s12;d7;s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,4.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.4227,-3.0477,0;2.0647,-3.8144,0;2.7068,-4.581,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.3488,-5.3477,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-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;.5,3.0104,0;-.5,3.0104,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.6814,-4.1354,0;2.4481,-3.4933,0;2.3235,-4.902,0;3.0901,-4.26,0;1.6161,-1.2553,0;3.1774,-5.8174,0;
Duplicates	DB07734_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07734_p0.sdf