CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104618_p0 (4798)

Formula C₂₃H₂₇FN₂O₄S

MW 446.54

InChIKey YFHPQEMWPYAXGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.6497

PSA 84.09

MR 119.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.50646

PM7_Total_Energy_ev -5383.73219

PM7_Electronic_Energy_ev -44596.82963

PM7_Dipole_Debye 6.29312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 450.85

PM7_COSMO_Volue_cubic_ang 524.27

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.1434080996884735

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-fluoro-benzenesulfonamide

SMILES c1ccc(c(c1)F)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1F)C1CC1

InChI 1/C23H27FN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2

InChI_3D 1S/C23H27FN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,21,7,8,14,15,3,4,5,6,16,22,17,23,18,19,9,20,10,11,12,13,30,25,24,26,27,28,29,31/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s10s23;s11;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:3.9458,-4.1827,0;4.6183,-3.4426,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.9674,-3.9761,0;4.3092,-2.4861,0;3.0995,7.0518,0;1.3599,6.0439,0;2.6583,-3.0196,0;3.3276,-2.2697,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;1.6799,-2.813,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.6327,-4.3476,0;4.6455,-2.116,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;

Duplicates CHEMBL104618_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.sdf

Formula	C₂₃H₂₇FN₂O₄S
MW	446.54
InChIKey	YFHPQEMWPYAXGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.6497
PSA	84.09
MR	119.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.50646
PM7_Total_Energy_ev	-5383.73219
PM7_Electronic_Energy_ev	-44596.82963
PM7_Dipole_Debye	6.29312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	450.85
PM7_COSMO_Volue_cubic_ang	524.27
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.1434080996884735
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-fluoro-benzenesulfonamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1F)C1CC1
InChI	1/C23H27FN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2
InChI_3D	1S/C23H27FN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,21,7,8,14,15,3,4,5,6,16,22,17,23,18,19,9,20,10,11,12,13,30,25,24,26,27,28,29,31/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s10s23;s11;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:3.9458,-4.1827,0;4.6183,-3.4426,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.9674,-3.9761,0;4.3092,-2.4861,0;3.0995,7.0518,0;1.3599,6.0439,0;2.6583,-3.0196,0;3.3276,-2.2697,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;1.6799,-2.813,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.6327,-4.3476,0;4.6455,-2.116,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;
Duplicates	CHEMBL104618_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104618_p0.sdf