CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100649_p0 (696)

Formula C₂₇H₂₉F₂NO₂S

MW 469.59

InChIKey YNBVFYLJEABHGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.6914

PSA 45.76

MR 131.579

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.902

PM7_Total_Energy_ev -5592.01445

PM7_Electronic_Energy_ev -47512.78209

PM7_Dipole_Debye 4.10948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 475.89

PM7_COSMO_Volue_cubic_ang 564.51

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.6609703101139432

OPENEYE_Name 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine

SMILES c1ccc(cc1)S(=O)(=O)CCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCS(=O)(=O)c1ccccc1

InChI 1/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2

InChI_3D 1S/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2

AuxInfo 1/0/N:1,2,3,24,12,13,4,5,6,7,8,9,10,11,19,20,25,21,22,26,14,15,23,16,17,18,27,31,32,28,29,30,33/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(28,29)(31,32)/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;d3;s4d5;s6d7;s8d9;s10d11;d12s13;;;s19;s20;s19s20;;s24;s24;s14s15s23;s21s22s25;;;s16;s17;s18s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:0,9.0208,0;.8675,8.5233,0;-.8675,8.5233,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;.8675,7.5181,0;-.8675,7.5181,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-1.7594,-3.756,0;3.5379,-4.2246,0;0,7.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;1,6.0104,0;-1,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;0,6.0104,0;0,9.5208,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL100649_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.sdf

Formula	C₂₇H₂₉F₂NO₂S
MW	469.59
InChIKey	YNBVFYLJEABHGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.6914
PSA	45.76
MR	131.579
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.902
PM7_Total_Energy_ev	-5592.01445
PM7_Electronic_Energy_ev	-47512.78209
PM7_Dipole_Debye	4.10948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	475.89
PM7_COSMO_Volue_cubic_ang	564.51
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.6609703101139432
OPENEYE_Name	1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
SMILES	c1ccc(cc1)S(=O)(=O)CCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCS(=O)(=O)c1ccccc1
InChI	1/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
InChI_3D	1S/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
AuxInfo	1/0/N:1,2,3,24,12,13,4,5,6,7,8,9,10,11,19,20,25,21,22,26,14,15,23,16,17,18,27,31,32,28,29,30,33/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(28,29)(31,32)/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;d3;s4d5;s6d7;s8d9;s10d11;d12s13;;;s19;s20;s19s20;;s24;s24;s14s15s23;s21s22s25;;;s16;s17;s18s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:0,9.0208,0;.8675,8.5233,0;-.8675,8.5233,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;.8675,7.5181,0;-.8675,7.5181,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-1.7594,-3.756,0;3.5379,-4.2246,0;0,7.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;1,6.0104,0;-1,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;0,6.0104,0;0,9.5208,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL100649_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p0.sdf