CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07735_p7 (7209)

Formula C₁₈H₂₉N₂O₃S

MW 353.5

InChIKey MUDVORCZGBAHNA-XGHSTLAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.0374

PSA 90.8

MR 104.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67533

PM7_Total_Energy_ev -4031.72976

PM7_Electronic_Energy_ev -32428.59446

PM7_Dipole_Debye 12.38125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 393.42

PM7_COSMO_Volue_cubic_ang 448.87

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -6.887

PM7_Electronigativity_ev 6.887

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 6.922178779918272

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

SMILES c1cc(c(c(c1)OC)C[NH+]2CCC(CC2)NC(=O)CCCS)OC

Canonical_SMILES SCCCC(=O)N[C@@H]1CC[N@H+](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)/p+1/fC18H29N2O3S/h19-20H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0705,5.6413,0;-3.4052,4.6989,0;-2.0815,5.8207,0;-1.7718,4.1135,0;-2.7609,3.9341,0;-1.4271,5.0577,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.0838,2.8162,0;-.1058,6.1776,0;-1.1275,3.3488,0;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;-3.0996,2.9933,0;-.4432,5.2362,0;3.3488,-5.3477,0;-3.3944,6.0222,0;-3.8972,4.6097,0;-1.9142,6.2919,0;-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;-3.9953,2.3241,0;-4.1724,3.3083,0;-4.5759,2.7277,0;-.5764,6.3463,0;.3649,6.0089,0;.0629,6.6483,0;-1.5099,3.0266,0;-.7451,3.6709,0;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;.3221,2.3928,0;

Duplicates DB07735_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.sdf

Formula	C₁₈H₂₉N₂O₃S
MW	353.5
InChIKey	MUDVORCZGBAHNA-XGHSTLAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.0374
PSA	90.8
MR	104.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67533
PM7_Total_Energy_ev	-4031.72976
PM7_Electronic_Energy_ev	-32428.59446
PM7_Dipole_Debye	12.38125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	393.42
PM7_COSMO_Volue_cubic_ang	448.87
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-6.887
PM7_Electronigativity_ev	6.887
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	6.922178779918272
OPENEYE_Name	~{N}-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-sulfanyl-butanamide
SMILES	c1cc(c(c(c1)OC)C[NH+]2CCC(CC2)NC(=O)CCCS)OC
Canonical_SMILES	SCCCC(=O)N[C@@H]1CC[N@H+](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)/p+1/fC18H29N2O3S/h19-20H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0705,5.6413,0;-3.4052,4.6989,0;-2.0815,5.8207,0;-1.7718,4.1135,0;-2.7609,3.9341,0;-1.4271,5.0577,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.0838,2.8162,0;-.1058,6.1776,0;-1.1275,3.3488,0;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;-3.0996,2.9933,0;-.4432,5.2362,0;3.3488,-5.3477,0;-3.3944,6.0222,0;-3.8972,4.6097,0;-1.9142,6.2919,0;-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;-3.9953,2.3241,0;-4.1724,3.3083,0;-4.5759,2.7277,0;-.5764,6.3463,0;.3649,6.0089,0;.0629,6.6483,0;-1.5099,3.0266,0;-.7451,3.6709,0;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;.3221,2.3928,0;
Duplicates	DB07735_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07735_p7.sdf