CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01627_p0 (1863)

Formula C₁₈H₃₄N₂O₆S

MW 406.54

InChIKey OJMMVQQUTAEWLP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.5282

PSA 147.79

MR 107.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.71213

PM7_Total_Energy_ev -4991.59338

PM7_Electronic_Energy_ev -44930.695

PM7_Dipole_Debye 7.72344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 404.88

PM7_COSMO_Volue_cubic_ang 504.59

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.3304047167643342

OPENEYE_Name (1~{R},2~{S},4~{R})-~{N}-[(1~{R},2~{R})-2-hydroxy-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide

SMILES C(=O)(C1CC(CN1C)CCC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O

Canonical_SMILES CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C

InChI 1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/f/h19H

InChI_3D 1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1

AuxInfo 1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,6,7,8,9,1,10,20,19,26,23,24,25,21,22,27/F:m/rA:61cCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;s9s10;s6;s7;s8;s18;s10s14;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s23;s24;s25;s26;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-2.1122,-2.9873,0;.4993,2.5426,0;-3.4406,3.5008,0;2.7127,-.3666,0;3.6905,-.5761,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-6.1556,2.9103,0;-3.4321,-2.4797,0;-4.0241,2.6886,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;-6.653,2.9614,0;-3.4847,-2.9769,0;

Duplicates DB01627_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.sdf

Formula	C₁₈H₃₄N₂O₆S
MW	406.54
InChIKey	OJMMVQQUTAEWLP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.5282
PSA	147.79
MR	107.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.71213
PM7_Total_Energy_ev	-4991.59338
PM7_Electronic_Energy_ev	-44930.695
PM7_Dipole_Debye	7.72344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	404.88
PM7_COSMO_Volue_cubic_ang	504.59
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.3304047167643342
OPENEYE_Name	(1~{R},2~{S},4~{R})-~{N}-[(1~{R},2~{R})-2-hydroxy-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CC(CN1C)CCC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
Canonical_SMILES	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)C
InChI	1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/f/h19H
InChI_3D	1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
AuxInfo	1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,6,7,8,9,1,10,20,19,26,23,24,25,21,22,27/F:m/rA:61cCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;s9s10;s6;s7;s8;s18;s10s14;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s23;s24;s25;s26;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-2.1122,-2.9873,0;.4993,2.5426,0;-3.4406,3.5008,0;2.7127,-.3666,0;3.6905,-.5761,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-6.1556,2.9103,0;-3.4321,-2.4797,0;-4.0241,2.6886,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;-6.653,2.9614,0;-3.4847,-2.9769,0;
Duplicates	DB01627_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01627_p0.sdf