CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11537_p7 (9268)

Formula C₁₇H₃₂ClN₂O₅S

MW 411.96

InChIKey HBJOXQRURQPDEX-MFKMUDKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 0.9812

PSA 140.93

MR 107.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.00081

PM7_Total_Energy_ev -4807.61892

PM7_Electronic_Energy_ev -41716.36236

PM7_Dipole_Debye 16.18164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.111

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 398.46

PM7_COSMO_Volue_cubic_ang 492.19

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 11.111

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -7.413

PM7_Electronigativity_ev 7.413

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 7.43003907517577

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-piperidin-1-ium-2-carboxamide

SMILES C(=O)(C1CC(CC[NH2+]1)CC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl

Canonical_SMILES CC[C@@H]1CC[NH2+][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)/p+1/fC17H32ClN2O5S/h19-20H/q+1

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)/p+1/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:58cCCCCCCCCCCCCCCCCCN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:1.2132,2.441,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.6791,4.87,0;2.7378,4.5325,0;4.4458,4.2279,0;2.5613,3.5429,0;4.2693,3.2383,0;1.7656,-2.1083,0;-.9575,4.8394,0;4.6205,1.2694,0;1.1236,-1.3417,0;.9192,4.1479,0;-.0192,4.4937,0;0,2.0104,0;.5734,3.2096,0;2.1987,2.6108,0;3.3261,2.8908,0;5.0208,5.9935,0;2.4406,6.2571,0;6.0897,3.6277,0;4.4449,2.2538,0;.3265,5.432,0;-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;3.4304,5.3037,0;2.2378,4.534,0;4.6958,4.6609,0;2.3087,3.1114,0;4.7693,3.2383,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;-1.1304,4.3702,0;-1.4267,5.0122,0;-.7847,5.3085,0;4.1282,1.1816,0;4.7083,.7771,0;5.1127,1.3572,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.092,4.6171,0;-.192,4.0245,0;-.3221,2.3928,0;.0807,3.1247,0;4.9345,6.486,0;1.9714,6.43,0;6.473,3.9487,0;.3221,2.3928,0;

Duplicates DB11537_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.sdf

Formula	C₁₇H₃₂ClN₂O₅S
MW	411.96
InChIKey	HBJOXQRURQPDEX-MFKMUDKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	0.9812
PSA	140.93
MR	107.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.00081
PM7_Total_Energy_ev	-4807.61892
PM7_Electronic_Energy_ev	-41716.36236
PM7_Dipole_Debye	16.18164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.111
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	398.46
PM7_COSMO_Volue_cubic_ang	492.19
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	11.111
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-7.413
PM7_Electronigativity_ev	7.413
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	7.43003907517577
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-piperidin-1-ium-2-carboxamide
SMILES	C(=O)(C1CC(CC[NH2+]1)CC)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
Canonical_SMILES	CC[C@@H]1CC[NH2+][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)/p+1/fC17H32ClN2O5S/h19-20H/q+1
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)/p+1/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:58cCCCCCCCCCCCCCCCCCN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:1.2132,2.441,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.6791,4.87,0;2.7378,4.5325,0;4.4458,4.2279,0;2.5613,3.5429,0;4.2693,3.2383,0;1.7656,-2.1083,0;-.9575,4.8394,0;4.6205,1.2694,0;1.1236,-1.3417,0;.9192,4.1479,0;-.0192,4.4937,0;0,2.0104,0;.5734,3.2096,0;2.1987,2.6108,0;3.3261,2.8908,0;5.0208,5.9935,0;2.4406,6.2571,0;6.0897,3.6277,0;4.4449,2.2538,0;.3265,5.432,0;-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;3.4304,5.3037,0;2.2378,4.534,0;4.6958,4.6609,0;2.3087,3.1114,0;4.7693,3.2383,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;-1.1304,4.3702,0;-1.4267,5.0122,0;-.7847,5.3085,0;4.1282,1.1816,0;4.7083,.7771,0;5.1127,1.3572,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.092,4.6171,0;-.192,4.0245,0;-.3221,2.3928,0;.0807,3.1247,0;4.9345,6.486,0;1.9714,6.43,0;6.473,3.9487,0;.3221,2.3928,0;
Duplicates	DB11537_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11537_p7.sdf