CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108917 (9544)

Formula C₂₁H₂₁NO₅S

MW 399.46

InChIKey ZLXJXNJHBCFWAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.5688

PSA 90.94

MR 104.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.55007

PM7_Total_Energy_ev -4700.35426

PM7_Electronic_Energy_ev -37840.99557

PM7_Dipole_Debye 4.45594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 396.52

PM7_COSMO_Volue_cubic_ang 464.16

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.2765820514292274

OPENEYE_Name 3-[(5-cyclopropyl-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cn3)C4CC4)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccc(cn1)C1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C21H21NO5S/c1-21(2)18(14-6-9-16(10-7-14)28(3,24)25)19(20(23)27-21)26-17-11-8-15(12-22-17)13-4-5-13/h6-13H,4-5H2,1-3H3

InChI_3D 1S/C21H21NO5S/c1-21(2)18(14-6-9-16(10-7-14)28(3,24)25)19(20(23)27-21)26-17-11-8-15(12-22-17)13-4-5-13/h6-13H,4-5H2,1-3H3

AuxInfo 1/0/N:19,20,21,15,16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,14,18,22,23,24,25,27,26,28/E:(1,2)(4,5)(6,7)(9,10)(24,25)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;d12;s13;;s15;s9s15s16;s12;s18;s18;;s7d11;d14;;;s14s18;s11s13;s10s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-4.4142,2.0626,0;-4.9551,3.7112,0;;-5.3694,1.7493,0;-5.9102,3.3978,0;-.8675,.4975,0;.8675,1.5027,0;-4.2119,3.042,0;.8675,.4975,0;-6.1222,2.4153,0;-.8675,1.5027,0;-2.5491,3.5875,0;-1.7379,3.0001,0;-.9315,3.5913,0;2.0384,-1.3209,0;3.0235,-1.149,0;2.3818,-.3797,0;-2.2435,4.5413,0;-2.1417,5.5361,0;-3.9565,4.8993,0;-8.0225,1.7918,0;0,2.0104,0;.0199,3.2835,0;-6.7606,1.1534,0;-7.3841,3.0537,0;-1.2389,4.5433,0;-1.735,2.0001,0;-7.0723,2.1036,0;-4.0412,1.7296,0;-4.8518,4.2004,0;0,-.5,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;2.704,.0026,0;-1.6443,5.4852,0;-2.6391,5.587,0;-2.0907,6.0335,0;-3.8542,5.3888,0;-4.0588,4.4099,0;-4.4459,5.0016,0;-7.8667,1.3167,0;-8.1784,2.2669,0;-8.4976,1.636,0;

Duplicates CHEMBL108917

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.sdf

Formula	C₂₁H₂₁NO₅S
MW	399.46
InChIKey	ZLXJXNJHBCFWAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.5688
PSA	90.94
MR	104.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.55007
PM7_Total_Energy_ev	-4700.35426
PM7_Electronic_Energy_ev	-37840.99557
PM7_Dipole_Debye	4.45594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	396.52
PM7_COSMO_Volue_cubic_ang	464.16
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.2765820514292274
OPENEYE_Name	3-[(5-cyclopropyl-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cn3)C4CC4)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccc(cn1)C1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C21H21NO5S/c1-21(2)18(14-6-9-16(10-7-14)28(3,24)25)19(20(23)27-21)26-17-11-8-15(12-22-17)13-4-5-13/h6-13H,4-5H2,1-3H3
InChI_3D	1S/C21H21NO5S/c1-21(2)18(14-6-9-16(10-7-14)28(3,24)25)19(20(23)27-21)26-17-11-8-15(12-22-17)13-4-5-13/h6-13H,4-5H2,1-3H3
AuxInfo	1/0/N:19,20,21,15,16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,14,18,22,23,24,25,27,26,28/E:(1,2)(4,5)(6,7)(9,10)(24,25)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;d12;s13;;s15;s9s15s16;s12;s18;s18;;s7d11;d14;;;s14s18;s11s13;s10s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-4.4142,2.0626,0;-4.9551,3.7112,0;;-5.3694,1.7493,0;-5.9102,3.3978,0;-.8675,.4975,0;.8675,1.5027,0;-4.2119,3.042,0;.8675,.4975,0;-6.1222,2.4153,0;-.8675,1.5027,0;-2.5491,3.5875,0;-1.7379,3.0001,0;-.9315,3.5913,0;2.0384,-1.3209,0;3.0235,-1.149,0;2.3818,-.3797,0;-2.2435,4.5413,0;-2.1417,5.5361,0;-3.9565,4.8993,0;-8.0225,1.7918,0;0,2.0104,0;.0199,3.2835,0;-6.7606,1.1534,0;-7.3841,3.0537,0;-1.2389,4.5433,0;-1.735,2.0001,0;-7.0723,2.1036,0;-4.0412,1.7296,0;-4.8518,4.2004,0;0,-.5,0;-5.4705,1.2596,0;-6.2817,3.7324,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;2.704,.0026,0;-1.6443,5.4852,0;-2.6391,5.587,0;-2.0907,6.0335,0;-3.8542,5.3888,0;-4.0588,4.4099,0;-4.4459,5.0016,0;-7.8667,1.3167,0;-8.1784,2.2669,0;-8.4976,1.636,0;
Duplicates	CHEMBL108917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108917.sdf