CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188847 (2530855)

Formula C₂₂H₂₇NO₅S

MW 417.52

InChIKey ZQUUNDRETIHFHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.4935

PSA 128.12

MR 107.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.07967

PM7_Total_Energy_ev -4905.84178

PM7_Electronic_Energy_ev -47658.75176

PM7_Dipole_Debye 6.57836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 356.38

PM7_COSMO_Volue_cubic_ang 467.72

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 3.149736456247792

OPENEYE_Name (1~{R},9~{R},10~{S},11~{S},12~{R},15~{S},18~{S},21~{R})-10,11,21-trihydroxy-4,8,8-trimethyl-14-methylene-20-oxa-5-thia-3-azahexacyclo[9.7.2.1^{12,15}.0^{1,9}.0^{2,6}.0^{12,18}]henicosa-2(6),3-dien-13-one

SMILES c12c(sc(n1)C)CC(C3C24COC(C3O)(C56C4CCC(C5O)C(=C)C6=O)O)(C)C

Canonical_SMILES Cc1sc2c(n1)[C@]13CO[C@]([C@H]([C@@H]1C(C2)(C)C)O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O

InChI 1/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3

InChI_3D 1S/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3/t11-,13-,14+,17+,18-,20-,21-,22+/m0/s1

AuxInfo 1/0/N:6,20,21,22,8,9,7,10,4,3,11,2,12,13,1,5,14,15,18,16,17,19,23,24,26,27,28,25,29/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;s2;;s8;;s4s8;s9;;s11;s13;s1s10s12s13;s5s12s14;s7s13;s15s17;s3;s18;s18;s1d3;d5;s10s19;s14;s15;s19;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:;-.5,-.866,0;-1.5827,.3364,0;2.8364,2.4487,0;2.0933,1.7796,0;2.6535,4.1891,0;0,-1.7321,0;2.9593,2.6178,0;2.0082,2.3088,0;1.8003,1.3307,0;3.7024,1.9487,0;1.8003,1.3307,0;1.5,-.866,0;3.4945,.9706,0;2.5,-.866,0;.8493,1.0217,0;2.5,.866,0;1,-1.7321,0;3,0,0;-2.4487,.8364,0;2.6445,-2.3306,0;.6961,-3.4555,0;-.6691,.7431,0;1.1151,1.9875,0;2.5435,.6615,0;4.489,.866,0;4.1445,-1.4646,0;4.75,0,0;-1.4781,-.6581,0;2.1967,4.3925,0;3.058,4.483,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.7246,3.0593,0;3.3533,2.9257,0;1.5085,2.3263,0;1.9386,2.8039,0;1.5656,1.7721,0;2.1943,1.6385,0;4.178,2.1032,0;1.6964,.8416,0;1.25,-.433,0;3.4945,.4706,0;2.4132,-1.3584,0;-2.6987,.4034,0;-2.1987,1.2694,0;-2.8817,1.0864,0;2.4735,-2.8004,0;2.8155,-1.8607,0;3.1143,-2.5016,0;1.1885,-3.5423,0;.2037,-3.3686,0;.6093,-3.9479,0;4.7829,1.2705,0;4.2313,-1.957,0;5,-.433,0;

Duplicates CHEMBL5188847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.sdf

Formula	C₂₂H₂₇NO₅S
MW	417.52
InChIKey	ZQUUNDRETIHFHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.4935
PSA	128.12
MR	107.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.07967
PM7_Total_Energy_ev	-4905.84178
PM7_Electronic_Energy_ev	-47658.75176
PM7_Dipole_Debye	6.57836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	356.38
PM7_COSMO_Volue_cubic_ang	467.72
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	3.149736456247792
OPENEYE_Name	(1~{R},9~{R},10~{S},11~{S},12~{R},15~{S},18~{S},21~{R})-10,11,21-trihydroxy-4,8,8-trimethyl-14-methylene-20-oxa-5-thia-3-azahexacyclo[9.7.2.1^{12,15}.0^{1,9}.0^{2,6}.0^{12,18}]henicosa-2(6),3-dien-13-one
SMILES	c12c(sc(n1)C)CC(C3C24COC(C3O)(C56C4CCC(C5O)C(=C)C6=O)O)(C)C
Canonical_SMILES	Cc1sc2c(n1)[C@]13CO[C@]([C@H]([C@@H]1C(C2)(C)C)O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O
InChI	1/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3
InChI_3D	1S/C22H27NO5S/c1-9-11-5-6-13-20-8-28-22(27,21(13,16(9)24)17(11)25)18(26)14(20)19(3,4)7-12-15(20)23-10(2)29-12/h11,13-14,17-18,25-27H,1,5-8H2,2-4H3/t11-,13-,14+,17+,18-,20-,21-,22+/m0/s1
AuxInfo	1/0/N:6,20,21,22,8,9,7,10,4,3,11,2,12,13,1,5,14,15,18,16,17,19,23,24,26,27,28,25,29/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;s2;;s8;;s4s8;s9;;s11;s13;s1s10s12s13;s5s12s14;s7s13;s15s17;s3;s18;s18;s1d3;d5;s10s19;s14;s15;s19;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:;-.5,-.866,0;-1.5827,.3364,0;2.8364,2.4487,0;2.0933,1.7796,0;2.6535,4.1891,0;0,-1.7321,0;2.9593,2.6178,0;2.0082,2.3088,0;1.8003,1.3307,0;3.7024,1.9487,0;1.8003,1.3307,0;1.5,-.866,0;3.4945,.9706,0;2.5,-.866,0;.8493,1.0217,0;2.5,.866,0;1,-1.7321,0;3,0,0;-2.4487,.8364,0;2.6445,-2.3306,0;.6961,-3.4555,0;-.6691,.7431,0;1.1151,1.9875,0;2.5435,.6615,0;4.489,.866,0;4.1445,-1.4646,0;4.75,0,0;-1.4781,-.6581,0;2.1967,4.3925,0;3.058,4.483,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.7246,3.0593,0;3.3533,2.9257,0;1.5085,2.3263,0;1.9386,2.8039,0;1.5656,1.7721,0;2.1943,1.6385,0;4.178,2.1032,0;1.6964,.8416,0;1.25,-.433,0;3.4945,.4706,0;2.4132,-1.3584,0;-2.6987,.4034,0;-2.1987,1.2694,0;-2.8817,1.0864,0;2.4735,-2.8004,0;2.8155,-1.8607,0;3.1143,-2.5016,0;1.1885,-3.5423,0;.2037,-3.3686,0;.6093,-3.9479,0;4.7829,1.2705,0;4.2313,-1.957,0;5,-.433,0;
Duplicates	CHEMBL5188847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188847.sdf