CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11537_p0 (9267)

Formula C₁₇H₃₁ClN₂O₅S

MW 410.96

InChIKey HBJOXQRURQPDEX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 0.767

PSA 136.35

MR 106.281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.15235

PM7_Total_Energy_ev -4800.61609

PM7_Electronic_Energy_ev -41486.42134

PM7_Dipole_Debye 3.51105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 399.66

PM7_COSMO_Volue_cubic_ang 488.42

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.698596561154428

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

SMILES C(=O)(C1CC(CCN1)CC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl

Canonical_SMILES CC[C@@H]1CCN[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](Cl)C

InChI 1/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/f/h20H

InChI_3D 1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1

AuxInfo 1/1/N:12,13,14,15,2,4,3,17,6,5,16,7,8,9,10,1,11,26,18,19,22,23,24,20,21,25/F:m/rA:57cCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;;s7;s7;s8;s9;;;;s6s12;s10;s13s16;s4s5;s1s16;d1;s10s11;s7;s8;s9;s11s14;s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s24;/rC:1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1719,6.593,0;1.6693,5.7255,0;.1719,6.6018,0;1.1616,4.8579,0;-.3358,5.7343,0;1.7656,-2.1083,0;4.6804,3.5615,0;-1.8805,4.4638,0;1.1236,-1.3417,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.1565,4.8579,0;.8799,8.3185,0;3.0144,6.845,0;-1.4684,7.2116,0;-1.1081,5.099,0;4.0878,4.8455,0;-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;1.3597,1.4149,0;-.321,-.3833,0;1.6426,6.7617,0;2.0508,5.4022,0;.2626,7.0935,0;1.0738,4.3657,0;-.7163,6.0587,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;4.5075,3.0923,0;5.1495,3.3886,0;4.8532,4.0307,0;-1.5629,4.0776,0;-2.2666,4.1462,0;-2.1981,4.85,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.9766,4.7221,0;3.5692,3.438,0;0,2.5104,0;2.7779,2.9303,0;1.2651,8.6372,0;3.4835,6.6721,0;-1.5518,7.7046,0;

Duplicates DB11537_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.sdf

Formula	C₁₇H₃₁ClN₂O₅S
MW	410.96
InChIKey	HBJOXQRURQPDEX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	0.767
PSA	136.35
MR	106.281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.15235
PM7_Total_Energy_ev	-4800.61609
PM7_Electronic_Energy_ev	-41486.42134
PM7_Dipole_Debye	3.51105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	399.66
PM7_COSMO_Volue_cubic_ang	488.42
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.698596561154428
OPENEYE_Name	(2~{S},4~{R})-~{N}-[(1~{S},2~{S})-2-chloro-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-4-ethyl-piperidine-2-carboxamide
SMILES	C(=O)(C1CC(CCN1)CC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
Canonical_SMILES	CC[C@@H]1CCN[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](Cl)C
InChI	1/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/f/h20H
InChI_3D	1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1
AuxInfo	1/1/N:12,13,14,15,2,4,3,17,6,5,16,7,8,9,10,1,11,26,18,19,22,23,24,20,21,25/F:m/rA:57cCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;;s7;s7;s8;s9;;;;s6s12;s10;s13s16;s4s5;s1s16;d1;s10s11;s7;s8;s9;s11s14;s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s24;/rC:1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1719,6.593,0;1.6693,5.7255,0;.1719,6.6018,0;1.1616,4.8579,0;-.3358,5.7343,0;1.7656,-2.1083,0;4.6804,3.5615,0;-1.8805,4.4638,0;1.1236,-1.3417,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;.1565,4.8579,0;.8799,8.3185,0;3.0144,6.845,0;-1.4684,7.2116,0;-1.1081,5.099,0;4.0878,4.8455,0;-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;1.3597,1.4149,0;-.321,-.3833,0;1.6426,6.7617,0;2.0508,5.4022,0;.2626,7.0935,0;1.0738,4.3657,0;-.7163,6.0587,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;4.5075,3.0923,0;5.1495,3.3886,0;4.8532,4.0307,0;-1.5629,4.0776,0;-2.2666,4.1462,0;-2.1981,4.85,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.9766,4.7221,0;3.5692,3.438,0;0,2.5104,0;2.7779,2.9303,0;1.2651,8.6372,0;3.4835,6.6721,0;-1.5518,7.7046,0;
Duplicates	DB11537_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p0.sdf