CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102101_s0_p0 (2266)

Formula C₂₂H₂₉FN₂O₃S

MW 420.54

InChIKey DFNIVASFMBLUCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.2993

PSA 69.23

MR 120.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.5074

PM7_Total_Energy_ev -4994.16773

PM7_Electronic_Energy_ev -42519.15215

PM7_Dipole_Debye 5.74015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 421.02

PM7_COSMO_Volue_cubic_ang 512.09

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.5592388653234357

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-4-[(1~{S},2~{R},4~{S})-2-methyl-4-(p-tolylsulfonyl)piperazin-1-yl]butan-1-ol

SMILES c1cc(ccc1C(CCCN2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C)O)F

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3

InChI_3D 1S/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/t18-,22+/m1/s1

AuxInfo 1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,21,14,13,15,9,16,10,11,12,22,28,24,23,27,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:29.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s15;s9;s16;;s19;s19;s10s20;s13s15;s14s16s21;;;s22;s11;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-.0001,7.0101,0;1.7349,7.0101,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,8.0153,0;1.7349,8.0153,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,6.5126,0;.8674,8.523,0;.8674,-2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-5.508,0;3.4576,.6979,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,5.5126,0;.8674,9.523,0;.8674,-1.4976,0;-.4327,6.7595,0;2.1676,6.7595,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,8.264,0;2.1686,8.264,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;1.3674,-5.508,0;.3674,-5.508,0;.8674,-6.008,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;2.1174,5.0796,0;

Duplicates CHEMBL102101_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.sdf

Formula	C₂₂H₂₉FN₂O₃S
MW	420.54
InChIKey	DFNIVASFMBLUCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.2993
PSA	69.23
MR	120.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.5074
PM7_Total_Energy_ev	-4994.16773
PM7_Electronic_Energy_ev	-42519.15215
PM7_Dipole_Debye	5.74015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	421.02
PM7_COSMO_Volue_cubic_ang	512.09
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.5592388653234357
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-4-[(1~{S},2~{R},4~{S})-2-methyl-4-(p-tolylsulfonyl)piperazin-1-yl]butan-1-ol
SMILES	c1cc(ccc1C(CCCN2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C)O)F
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3
InChI_3D	1S/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/t18-,22+/m1/s1
AuxInfo	1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,21,14,13,15,9,16,10,11,12,22,28,24,23,27,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:29.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s15;s9;s16;;s19;s19;s10s20;s13s15;s14s16s21;;;s22;s11;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-.0001,7.0101,0;1.7349,7.0101,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,8.0153,0;1.7349,8.0153,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;.8674,6.5126,0;.8674,8.523,0;.8674,-2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-5.508,0;3.4576,.6979,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,5.5126,0;.8674,9.523,0;.8674,-1.4976,0;-.4327,6.7595,0;2.1676,6.7595,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,8.264,0;2.1686,8.264,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;1.3674,-5.508,0;.3674,-5.508,0;.8674,-6.008,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;2.1174,5.0796,0;
Duplicates	CHEMBL102101_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p0.sdf