CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106255 (6576)

Formula C₁₈H₁₇NO₅S

MW 359.4

InChIKey KSFXYDRCNSJZCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

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 2.41

logP 3.6914

PSA 90.94

MR 91.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.95316

PM7_Total_Energy_ev -4278.43466

PM7_Electronic_Energy_ev -32068.5525

PM7_Dipole_Debye 0.86743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 351.29

PM7_COSMO_Volue_cubic_ang 409.25

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 3.428386473429952

OPENEYE_Name 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(4-pyridyloxy)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccncc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccncc1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C18H17NO5S/c1-18(2)15(12-4-6-14(7-5-12)25(3,21)22)16(17(20)24-18)23-13-8-10-19-11-9-13/h4-11H,1-3H3

InChI_3D 1S/C18H17NO5S/c1-18(2)15(12-4-6-14(7-5-12)25(3,21)22)16(17(20)24-18)23-13-8-10-19-11-9-13/h4-11H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;d12;s13;s12;s15;s15;;s7d8;d14;;;s14s15;s10s13;s11s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-1.2786,-3.3553,0;-.1175,-4.6445,0;-2.0255,-4.028,0;-.8644,-5.3172,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3284,-3.667,0;;-1.8222,-5.0124,0;.972,-2.4959,0;.866,-1.5,0;1.78,-1.0945,0;1.9515,-2.7052,0;3.5504,-3.4166,0;1.642,-3.6561,0;-3.3084,-6.3508,0;0,2.0104,0;1.9863,-.116,0;-3.2345,-4.9385,0;-1.8961,-6.4247,0;2.453,-1.8347,0;0,-1,0;-2.5653,-5.6816,0;-1.3819,-2.8661,0;.3583,-4.7983,0;-2.5006,-3.8721,0;-.759,-5.806,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7536,-2.9598,0;3.3471,-3.8734,0;4.0072,-3.6198,0;2.1175,-3.8108,0;1.1666,-3.5014,0;1.4873,-4.1316,0;-3.643,-5.9792,0;-2.9738,-6.7223,0;-3.6799,-6.6854,0;

Duplicates CHEMBL106255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.sdf

Formula	C₁₈H₁₇NO₅S
MW	359.4
InChIKey	KSFXYDRCNSJZCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
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	2.41
logP	3.6914
PSA	90.94
MR	91.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.95316
PM7_Total_Energy_ev	-4278.43466
PM7_Electronic_Energy_ev	-32068.5525
PM7_Dipole_Debye	0.86743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	351.29
PM7_COSMO_Volue_cubic_ang	409.25
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	3.428386473429952
OPENEYE_Name	5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(4-pyridyloxy)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccncc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccncc1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C18H17NO5S/c1-18(2)15(12-4-6-14(7-5-12)25(3,21)22)16(17(20)24-18)23-13-8-10-19-11-9-13/h4-11H,1-3H3
InChI_3D	1S/C18H17NO5S/c1-18(2)15(12-4-6-14(7-5-12)25(3,21)22)16(17(20)24-18)23-13-8-10-19-11-9-13/h4-11H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;d12;s13;s12;s15;s15;;s7d8;d14;;;s14s15;s10s13;s11s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-1.2786,-3.3553,0;-.1175,-4.6445,0;-2.0255,-4.028,0;-.8644,-5.3172,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3284,-3.667,0;;-1.8222,-5.0124,0;.972,-2.4959,0;.866,-1.5,0;1.78,-1.0945,0;1.9515,-2.7052,0;3.5504,-3.4166,0;1.642,-3.6561,0;-3.3084,-6.3508,0;0,2.0104,0;1.9863,-.116,0;-3.2345,-4.9385,0;-1.8961,-6.4247,0;2.453,-1.8347,0;0,-1,0;-2.5653,-5.6816,0;-1.3819,-2.8661,0;.3583,-4.7983,0;-2.5006,-3.8721,0;-.759,-5.806,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7536,-2.9598,0;3.3471,-3.8734,0;4.0072,-3.6198,0;2.1175,-3.8108,0;1.1666,-3.5014,0;1.4873,-4.1316,0;-3.643,-5.9792,0;-2.9738,-6.7223,0;-3.6799,-6.6854,0;
Duplicates	CHEMBL106255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106255.sdf