CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07735_p0 (7208)

Formula C₁₈H₂₈N₂O₃S

MW 352.49

InChIKey MUDVORCZGBAHNA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.8232

PSA 89.6

MR 103.283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.29217

PM7_Total_Energy_ev -4023.79036

PM7_Electronic_Energy_ev -32076.83422

PM7_Dipole_Debye 3.64263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 389.71

PM7_COSMO_Volue_cubic_ang 450.7

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.353669944830895

OPENEYE_Name ~{N}-[1-[(2,6-dimethoxyphenyl)methyl]-4-piperidyl]-4-sulfanyl-butanamide

SMILES c1cc(c(c(c1)OC)CN2CCC(CC2)NC(=O)CCCS)OC

Canonical_SMILES SCCCC(=O)NC1CCN(CC1)Cc1c(OC)cccc1OC

InChI 1/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:13,14,1,17,2,3,16,8,9,10,11,18,15,12,4,5,6,7,20,19,21,22,23,24/E:(1,2)(5,6)(8,9)(10,11)(16,17)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s8s9;;;s4;s7;s16;s17;s10s11s15;s7s12;d7;s5s13;s6s14;s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;/rC:.0089,6.7655,0;.8721,6.2605,0;-.8631,6.2655,0;0,4.7604,0;.872,5.2604,0;-.872,5.2604,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7358,3.7591,0;-1.7424,3.763,0;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;1.7373,4.7591,0;-1.7395,4.763,0;3.3488,-5.3477,0;.0111,7.2655,0;1.3058,6.5092,0;-1.2946,6.5181,0;-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;1.2358,3.7599,0;2.2358,3.7584,0;1.735,3.2591,0;-1.2424,3.7615,0;-2.2424,3.7644,0;-1.7439,3.263,0;-.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 DB07735_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.sdf

Formula	C₁₈H₂₈N₂O₃S
MW	352.49
InChIKey	MUDVORCZGBAHNA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.8232
PSA	89.6
MR	103.283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.29217
PM7_Total_Energy_ev	-4023.79036
PM7_Electronic_Energy_ev	-32076.83422
PM7_Dipole_Debye	3.64263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	389.71
PM7_COSMO_Volue_cubic_ang	450.7
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.353669944830895
OPENEYE_Name	~{N}-[1-[(2,6-dimethoxyphenyl)methyl]-4-piperidyl]-4-sulfanyl-butanamide
SMILES	c1cc(c(c(c1)OC)CN2CCC(CC2)NC(=O)CCCS)OC
Canonical_SMILES	SCCCC(=O)NC1CCN(CC1)Cc1c(OC)cccc1OC
InChI	1/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:13,14,1,17,2,3,16,8,9,10,11,18,15,12,4,5,6,7,20,19,21,22,23,24/E:(1,2)(5,6)(8,9)(10,11)(16,17)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s8s9;;;s4;s7;s16;s17;s10s11s15;s7s12;d7;s5s13;s6s14;s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s24;/rC:.0089,6.7655,0;.8721,6.2605,0;-.8631,6.2655,0;0,4.7604,0;.872,5.2604,0;-.872,5.2604,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7358,3.7591,0;-1.7424,3.763,0;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;1.7373,4.7591,0;-1.7395,4.763,0;3.3488,-5.3477,0;.0111,7.2655,0;1.3058,6.5092,0;-1.2946,6.5181,0;-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;1.2358,3.7599,0;2.2358,3.7584,0;1.735,3.2591,0;-1.2424,3.7615,0;-2.2424,3.7644,0;-1.7439,3.263,0;-.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	DB07735_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p0.sdf