CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192289 (2534661)

Formula C₂₇H₂₅FN₂O₅S

MW 508.56

InChIKey GTSNNKAIWCROBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 4.7516

PSA 93.32

MR 132.399

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.68275

PM7_Total_Energy_ev -6142.1331

PM7_Electronic_Energy_ev -53155.39946

PM7_Dipole_Debye 4.30681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 502.16

PM7_COSMO_Volue_cubic_ang 594.23

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.995204316546763

OPENEYE_Name ~{N}-(1,3-benzodioxol-4-ylmethyl)-2-(4-fluorophenyl)-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccc(cc2)F)Cc3cccc4c3OCO4

Canonical_SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1ccc(cc1)F)Cc1cccc2c1OCO2

InChI 1/C27H25FN2O5S/c1-2-15-29-36(32,33)24-12-8-20(9-13-24)14-16-30(26(31)17-21-6-10-23(28)11-7-21)18-22-4-3-5-25-27(22)35-19-34-25/h1,3-13,29H,14-19H2

InChI_3D 1S/C27H25FN2O5S/c1-2-15-29-36(32,33)24-12-8-20(9-13-24)14-16-30(26(31)17-21-6-10-23(28)11-7-21)18-22-4-3-5-25-27(22)35-19-34-25/h1,3-13,29H,14-19H2

AuxInfo 1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,13,25,23,27,24,26,22,15,14,16,19,20,17,21,18,35,28,29,30,31,32,33,34,36/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s3;d5;s6;d7;s8;s5d6;s7d8;s4;d9;d16s17;s10d11;s12d13;;;s2;s14s21;s15;s16;s25;s23;s21s26s27;d21;;;s17s22;s18s22;s19;s20s28d31d32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.9344,-10.0123,0;6.935,-9.0123,0;;0,-1.0058,0;-2.5958,-3.5043,0;-1.7275,-2.0022,0;4.329,-4.5031,0;3.4606,-6.0052,0;.868,.5079,0;-3.466,-3.0012,0;-2.5977,-1.4991,0;5.1992,-5.0062,0;4.3309,-6.5083,0;-1.7309,-3.0022,0;3.4641,-5.0052,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.4714,-1.9961,0;5.2046,-6.0113,0;.0006,-4.0032,0;3.2858,-.5036,0;6.9355,-8.0123,0;-.8652,-3.5027,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9361,-7.0123,0;.8669,-3.5037,0;0,-5.0032,0;6.5708,-5.6461,0;5.5698,-7.3776,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3372,-1.4956,0;6.0703,-6.5118,0;6.9341,-10.5123,0;-.4337,.2487,0;-.4327,-1.2564,0;-2.5954,-4.0043,0;-1.2939,-1.7531,0;4.3285,-4.0031,0;3.0271,-6.2543,0;.868,1.0079,0;-3.8985,-3.2522,0;-2.5959,-.9991,0;5.6316,-4.7552,0;4.3291,-7.0083,0;3.6573,-.169,0;3.6574,-.8382,0;6.4355,-8.012,0;7.4355,-8.0126,0;-.6149,-3.0699,0;-1.1154,-3.9356,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;7.3692,-6.7626,0;

Duplicates CHEMBL5192289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.sdf

Formula	C₂₇H₂₅FN₂O₅S
MW	508.56
InChIKey	GTSNNKAIWCROBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	4.7516
PSA	93.32
MR	132.399
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.68275
PM7_Total_Energy_ev	-6142.1331
PM7_Electronic_Energy_ev	-53155.39946
PM7_Dipole_Debye	4.30681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	502.16
PM7_COSMO_Volue_cubic_ang	594.23
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.995204316546763
OPENEYE_Name	~{N}-(1,3-benzodioxol-4-ylmethyl)-2-(4-fluorophenyl)-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccc(cc2)F)Cc3cccc4c3OCO4
Canonical_SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1ccc(cc1)F)Cc1cccc2c1OCO2
InChI	1/C27H25FN2O5S/c1-2-15-29-36(32,33)24-12-8-20(9-13-24)14-16-30(26(31)17-21-6-10-23(28)11-7-21)18-22-4-3-5-25-27(22)35-19-34-25/h1,3-13,29H,14-19H2
InChI_3D	1S/C27H25FN2O5S/c1-2-15-29-36(32,33)24-12-8-20(9-13-24)14-16-30(26(31)17-21-6-10-23(28)11-7-21)18-22-4-3-5-25-27(22)35-19-34-25/h1,3-13,29H,14-19H2
AuxInfo	1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,13,25,23,27,24,26,22,15,14,16,19,20,17,21,18,35,28,29,30,31,32,33,34,36/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s3;d5;s6;d7;s8;s5d6;s7d8;s4;d9;d16s17;s10d11;s12d13;;;s2;s14s21;s15;s16;s25;s23;s21s26s27;d21;;;s17s22;s18s22;s19;s20s28d31d32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.9344,-10.0123,0;6.935,-9.0123,0;;0,-1.0058,0;-2.5958,-3.5043,0;-1.7275,-2.0022,0;4.329,-4.5031,0;3.4606,-6.0052,0;.868,.5079,0;-3.466,-3.0012,0;-2.5977,-1.4991,0;5.1992,-5.0062,0;4.3309,-6.5083,0;-1.7309,-3.0022,0;3.4641,-5.0052,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.4714,-1.9961,0;5.2046,-6.0113,0;.0006,-4.0032,0;3.2858,-.5036,0;6.9355,-8.0123,0;-.8652,-3.5027,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9361,-7.0123,0;.8669,-3.5037,0;0,-5.0032,0;6.5708,-5.6461,0;5.5698,-7.3776,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3372,-1.4956,0;6.0703,-6.5118,0;6.9341,-10.5123,0;-.4337,.2487,0;-.4327,-1.2564,0;-2.5954,-4.0043,0;-1.2939,-1.7531,0;4.3285,-4.0031,0;3.0271,-6.2543,0;.868,1.0079,0;-3.8985,-3.2522,0;-2.5959,-.9991,0;5.6316,-4.7552,0;4.3291,-7.0083,0;3.6573,-.169,0;3.6574,-.8382,0;6.4355,-8.012,0;7.4355,-8.0126,0;-.6149,-3.0699,0;-1.1154,-3.9356,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;7.3692,-6.7626,0;
Duplicates	CHEMBL5192289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192289.sdf