CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195254 (2537950)

Formula C₁₈H₂₃NO₅S

MW 365.44

InChIKey BMFMZFPKFQFKJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.1186

PSA 102.1

MR 97.9702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.197

PM7_Total_Energy_ev -4359.32448

PM7_Electronic_Energy_ev -31584.94072

PM7_Dipole_Debye 1.08162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 392.25

PM7_COSMO_Volue_cubic_ang 439.4

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.402186164345788

OPENEYE_Name (~{tert}-butylamino) 4-(5,6-dimethoxybenzothiophen-2-yl)-4-oxo-butanoate

SMILES c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)ONC(C)(C)C

Canonical_SMILES COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)ONC(C)(C)C

InChI 1/C18H23NO5S/c1-18(2,3)19-24-17(21)7-6-12(20)16-9-11-8-13(22-4)14(23-5)10-15(11)25-16/h8-10,19H,6-7H2,1-5H3

InChI_3D 1S/C18H23NO5S/c1-18(2,3)19-24-17(21)7-6-12(20)16-9-11-8-13(22-4)14(23-5)10-15(11)25-16/h8-10,19H,6-7H2,1-5H3

AuxInfo 1/0/N:11,12,13,14,15,16,17,1,2,3,4,9,5,6,7,8,10,18,19,20,21,22,23,24,25/E:(1,2,3)/rA:48nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;;;s9;s10s16;s11s12s13;s18;d9;d10;s5s14;s6s15;s10s19;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;4.7854,6.5646,0;4.4195,5.1985,0;6.1515,6.1986,0;-1.732,-.0025,0;-.8705,2.5032,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2855,5.6986,0;5.7855,4.8326,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.2856,3.9665,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;5.2184,6.8146,0;4.3524,6.3145,0;4.5354,6.9976,0;4.1695,5.6315,0;4.6695,4.7655,0;3.9865,4.9485,0;6.4015,5.7656,0;5.9015,6.6316,0;6.5845,6.4486,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;6.2855,4.8326,0;

Duplicates CHEMBL5195254

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.sdf

Formula	C₁₈H₂₃NO₅S
MW	365.44
InChIKey	BMFMZFPKFQFKJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.1186
PSA	102.1
MR	97.9702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.197
PM7_Total_Energy_ev	-4359.32448
PM7_Electronic_Energy_ev	-31584.94072
PM7_Dipole_Debye	1.08162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	392.25
PM7_COSMO_Volue_cubic_ang	439.4
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.402186164345788
OPENEYE_Name	(~{tert}-butylamino) 4-(5,6-dimethoxybenzothiophen-2-yl)-4-oxo-butanoate
SMILES	c1c2cc(sc2cc(c1OC)OC)C(=O)CCC(=O)ONC(C)(C)C
Canonical_SMILES	COc1cc2sc(cc2cc1OC)C(=O)CCC(=O)ONC(C)(C)C
InChI	1/C18H23NO5S/c1-18(2,3)19-24-17(21)7-6-12(20)16-9-11-8-13(22-4)14(23-5)10-15(11)25-16/h8-10,19H,6-7H2,1-5H3
InChI_3D	1S/C18H23NO5S/c1-18(2,3)19-24-17(21)7-6-12(20)16-9-11-8-13(22-4)14(23-5)10-15(11)25-16/h8-10,19H,6-7H2,1-5H3
AuxInfo	1/0/N:11,12,13,14,15,16,17,1,2,3,4,9,5,6,7,8,10,18,19,20,21,22,23,24,25/E:(1,2,3)/rA:48nCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3d5;d3s4;d2;s8;;;;;;;s9;s10s16;s11s12s13;s18;d9;d10;s5s14;s6s15;s10s19;s7s8;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7856,3.1005,0;4.7854,6.5646,0;4.4195,5.1985,0;6.1515,6.1986,0;-1.732,-.0025,0;-.8705,2.5032,0;4.7857,1.3684,0;5.2857,2.2345,0;5.2855,5.6986,0;5.7855,4.8326,0;4.7859,-.3636,0;6.7856,3.1006,0;-.8653,-.5013,0;-.8675,1.5032,0;5.2856,3.9665,0;2.6938,1.3169,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;5.2184,6.8146,0;4.3524,6.3145,0;4.5354,6.9976,0;4.1695,5.6315,0;4.6695,4.7655,0;3.9865,4.9485,0;6.4015,5.7656,0;5.9015,6.6316,0;6.5845,6.4486,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;4.3527,1.6184,0;5.2188,1.1184,0;5.7187,1.9845,0;4.8527,2.4844,0;6.2855,4.8326,0;
Duplicates	CHEMBL5195254
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195254.sdf