CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196505_s0_p0 (2539301)

Formula C₁₉H₂₇NO₅S

MW 381.49

InChIKey IWSXQLKBUPJIBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.6387

PSA 115.53

MR 106.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.44101

PM7_Total_Energy_ev -4538.41669

PM7_Electronic_Energy_ev -39148.43715

PM7_Dipole_Debye 3.14214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 359.06

PM7_COSMO_Volue_cubic_ang 450.65

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.6645

OPENEYE_Name (2~{R})-2-~{tert}-butylsulfanyl-5,7-dihydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-4-piperidyl]chroman-4-one

SMILES c1c(c2c(c(c1O)C3CCN(CC3O)C)OC(CC2=O)SC(C)(C)C)O

Canonical_SMILES CN1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)SC(C)(C)C)O

InChI 1/C19H27NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7,10,14-15,21-22,24H,5-6,8-9H2,1-4H3

InChI_3D 1S/C19H27NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7,10,14-15,21-22,24H,5-6,8-9H2,1-4H3/t10-,14+,15-/m1/s1

AuxInfo 1/0/N:15,16,17,18,9,10,1,8,11,12,6,5,7,13,14,3,2,4,19,20,24,23,21,25,22,26/E:(1,2,3)/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;;s9;;s3s9;s11s12;s8;;;;;s15s16s17;s10s11s18;d7;s4s14;s5;s6;s13;s14s19;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:1.4294,-3.0596,0;2.7615,-1.9464,0;1.1236,-1.3417,0;2.1164,-1.1734,0;2.4146,-2.8843,0;.784,-2.2884,0;3.7483,-1.7753,0;4.0975,-.8315,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4523,-.0584,0;6.0553,1.433,0;4.6905,1.8035,0;5.6848,.0682,0;0,3.0104,0;5.1876,.9358,0;0,2.0104,0;4.388,-2.5439,0;2.4577,-.229,0;3.056,-3.6516,0;-.2005,-2.4637,0;2.5912,.7997,0;4.3199,.4387,0;1.2585,-3.5295,0;4.4203,-.4496,0;4.5294,-1.0835,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;3.2831,.4121,0;5.8067,1.8668,0;6.3039,.9991,0;6.4891,1.6815,0;5.1243,2.0521,0;4.2566,1.5549,0;4.4419,2.2373,0;6.1186,.3167,0;5.2509,-.1804,0;5.9333,-.3657,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.5485,-3.5657,0;-.3707,-2.9338,0;2.7627,1.2694,0;

Duplicates CHEMBL5196505_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.sdf

Formula	C₁₉H₂₇NO₅S
MW	381.49
InChIKey	IWSXQLKBUPJIBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.6387
PSA	115.53
MR	106.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.44101
PM7_Total_Energy_ev	-4538.41669
PM7_Electronic_Energy_ev	-39148.43715
PM7_Dipole_Debye	3.14214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	359.06
PM7_COSMO_Volue_cubic_ang	450.65
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.6645
OPENEYE_Name	(2~{R})-2-~{tert}-butylsulfanyl-5,7-dihydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-4-piperidyl]chroman-4-one
SMILES	c1c(c2c(c(c1O)C3CCN(CC3O)C)OC(CC2=O)SC(C)(C)C)O
Canonical_SMILES	CN1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)SC(C)(C)C)O
InChI	1/C19H27NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7,10,14-15,21-22,24H,5-6,8-9H2,1-4H3
InChI_3D	1S/C19H27NO5S/c1-19(2,3)26-15-8-13(23)17-12(22)7-11(21)16(18(17)25-15)10-5-6-20(4)9-14(10)24/h7,10,14-15,21-22,24H,5-6,8-9H2,1-4H3/t10-,14+,15-/m1/s1
AuxInfo	1/0/N:15,16,17,18,9,10,1,8,11,12,6,5,7,13,14,3,2,4,19,20,24,23,21,25,22,26/E:(1,2,3)/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;;s9;;s3s9;s11s12;s8;;;;;s15s16s17;s10s11s18;d7;s4s14;s5;s6;s13;s14s19;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:1.4294,-3.0596,0;2.7615,-1.9464,0;1.1236,-1.3417,0;2.1164,-1.1734,0;2.4146,-2.8843,0;.784,-2.2884,0;3.7483,-1.7753,0;4.0975,-.8315,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4523,-.0584,0;6.0553,1.433,0;4.6905,1.8035,0;5.6848,.0682,0;0,3.0104,0;5.1876,.9358,0;0,2.0104,0;4.388,-2.5439,0;2.4577,-.229,0;3.056,-3.6516,0;-.2005,-2.4637,0;2.5912,.7997,0;4.3199,.4387,0;1.2585,-3.5295,0;4.4203,-.4496,0;4.5294,-1.0835,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;3.2831,.4121,0;5.8067,1.8668,0;6.3039,.9991,0;6.4891,1.6815,0;5.1243,2.0521,0;4.2566,1.5549,0;4.4419,2.2373,0;6.1186,.3167,0;5.2509,-.1804,0;5.9333,-.3657,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.5485,-3.5657,0;-.3707,-2.9338,0;2.7627,1.2694,0;
Duplicates	CHEMBL5196505_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196505_s0_p0.sdf