CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191915 (2534260)

Formula C₂₆H₂₅FN₂O₄S₂

MW 512.61

InChIKey GPDOHBKRBPDYKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 5.5

logP 7.1471

PSA 113.19

MR 135.658

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.78414

PM7_Total_Energy_ev -5902.29126

PM7_Electronic_Energy_ev -50594.16591

PM7_Dipole_Debye 2.12043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 494.44

PM7_COSMO_Volue_cubic_ang 586.69

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.291679022082019

OPENEYE_Name ~{N}-[[2-[(4-fluorophenoxy)methyl]thiazol-4-yl]methyl]-~{N}-isobutyl-1-(2-naphthylsulfonyl)formamide

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)C(=O)N(Cc3csc(n3)COc4ccc(cc4)F)CC(C)C

Canonical_SMILES CC(CN(C(=O)S(=O)(=O)c1ccc2c(c1)cccc2)Cc1csc(n1)COc1ccc(cc1)F)C

InChI 1/C26H25FN2O4S2/c1-18(2)14-29(15-22-17-34-25(28-22)16-33-23-10-8-21(27)9-11-23)26(30)35(31,32)24-12-7-19-5-3-4-6-20(19)13-24/h3-13,17-18H,14-16H2,1-2H3

InChI_3D 1S/C26H25FN2O4S2/c1-18(2)14-29(15-22-17-34-25(28-22)16-33-23-10-8-21(27)9-11-23)26(30)35(31,32)24-12-7-19-5-3-4-6-20(19)13-24/h3-13,17-18H,14-16H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,8,9,6,7,10,11,25,23,24,12,26,13,14,16,18,15,17,19,20,33,27,28,29,30,31,32,34,35/E:(1,2)(8,9)(10,11)(31,32)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s11s13;s6d7;s8d9;s10d11;d12;;;;;s18;s19;;s21s22s25;s18d19;s20s23s25;d20;;;s15s24;s16;s12s19;s17s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.3189,-7.4947,0;-2.3188,-7.6009,0;-3.7223,-6.5791,0;-1.7222,-6.7914,0;-3.5401,-4.8528,0;4.9089,1.2078,0;3.7462,-.08,0;5.655,.5342,0;4.4923,-.7536,0;-2.9499,-4.0396,0;-1.5403,-5.0677,0;-.3065,.9519,0;-3.1355,-5.7673,0;-2.1356,-5.8748,0;3.9583,.8973,0;5.4505,-.4499,0;-1.9499,-4.147,0;;1.3131,.9519,0;-.7722,-2.5306,0;-3.0606,-.4104,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;-.5528,-3.9277,0;-2.1693,-2.7499,0;3.216,1.5674,0;6.1928,-1.12,0;.5007,1.5426,0;-1.3611,-3.3388,0;-3.6138,-7.8985,0;-2.1173,-8.0585,0;-4.2195,-6.5265,0;-1.225,-6.8442,0;-4.0373,-4.8,0;5.0128,1.6969,0;3.2703,-.2332,0;6.1303,.6895,0;4.3863,-1.2422,0;-3.1528,-3.5826,0;-1.0433,-5.1218,0;-.7821,1.1062,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.2194,-1.902,0;

Duplicates CHEMBL5191915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.sdf

Formula	C₂₆H₂₅FN₂O₄S₂
MW	512.61
InChIKey	GPDOHBKRBPDYKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	5.5
logP	7.1471
PSA	113.19
MR	135.658
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.78414
PM7_Total_Energy_ev	-5902.29126
PM7_Electronic_Energy_ev	-50594.16591
PM7_Dipole_Debye	2.12043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	494.44
PM7_COSMO_Volue_cubic_ang	586.69
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.291679022082019
OPENEYE_Name	~{N}-[[2-[(4-fluorophenoxy)methyl]thiazol-4-yl]methyl]-~{N}-isobutyl-1-(2-naphthylsulfonyl)formamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)C(=O)N(Cc3csc(n3)COc4ccc(cc4)F)CC(C)C
Canonical_SMILES	CC(CN(C(=O)S(=O)(=O)c1ccc2c(c1)cccc2)Cc1csc(n1)COc1ccc(cc1)F)C
InChI	1/C26H25FN2O4S2/c1-18(2)14-29(15-22-17-34-25(28-22)16-33-23-10-8-21(27)9-11-23)26(30)35(31,32)24-12-7-19-5-3-4-6-20(19)13-24/h3-13,17-18H,14-16H2,1-2H3
InChI_3D	1S/C26H25FN2O4S2/c1-18(2)14-29(15-22-17-34-25(28-22)16-33-23-10-8-21(27)9-11-23)26(30)35(31,32)24-12-7-19-5-3-4-6-20(19)13-24/h3-13,17-18H,14-16H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,8,9,6,7,10,11,25,23,24,12,26,13,14,16,18,15,17,19,20,33,27,28,29,30,31,32,34,35/E:(1,2)(8,9)(10,11)(31,32)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s11s13;s6d7;s8d9;s10d11;d12;;;;;s18;s19;;s21s22s25;s18d19;s20s23s25;d20;;;s15s24;s16;s12s19;s17s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.3189,-7.4947,0;-2.3188,-7.6009,0;-3.7223,-6.5791,0;-1.7222,-6.7914,0;-3.5401,-4.8528,0;4.9089,1.2078,0;3.7462,-.08,0;5.655,.5342,0;4.4923,-.7536,0;-2.9499,-4.0396,0;-1.5403,-5.0677,0;-.3065,.9519,0;-3.1355,-5.7673,0;-2.1356,-5.8748,0;3.9583,.8973,0;5.4505,-.4499,0;-1.9499,-4.147,0;;1.3131,.9519,0;-.7722,-2.5306,0;-3.0606,-.4104,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;.2222,-2.6364,0;-.5528,-3.9277,0;-2.1693,-2.7499,0;3.216,1.5674,0;6.1928,-1.12,0;.5007,1.5426,0;-1.3611,-3.3388,0;-3.6138,-7.8985,0;-2.1173,-8.0585,0;-4.2195,-6.5265,0;-1.225,-6.8442,0;-4.0373,-4.8,0;5.0128,1.6969,0;3.2703,-.2332,0;6.1303,.6895,0;4.3863,-1.2422,0;-3.1528,-3.5826,0;-1.0433,-5.1218,0;-.7821,1.1062,0;-3.5578,-.3575,0;-2.5634,-.4633,0;-3.0077,.0868,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.2194,-1.902,0;
Duplicates	CHEMBL5191915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191915.sdf