CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100649_p7 (697)

Formula C₂₇H₃₀F₂NO₂S

MW 470.6

InChIKey YNBVFYLJEABHGQ-HDIDAFEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.9056

PSA 46.96

MR 132.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.03399

PM7_Total_Energy_ev -5599.81935

PM7_Electronic_Energy_ev -49543.18705

PM7_Dipole_Debye 17.19659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.625

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 462.22

PM7_COSMO_Volue_cubic_ang 563.96

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 11.625

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -7.4285

PM7_Electronigativity_ev 7.4285

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 6.574837632550936

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

SMILES c1ccc(cc1)S(=O)(=O)CCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC27H30F2NO2S/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5,7.9454,0;-4.016,8.1238,0;-5.3429,7.006,0;-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;-3.3683,7.3551,0;-4.6952,6.2372,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-3.7047,6.4079,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.2956,6.2874,0;-3.8252,4.9988,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-3.0604,5.6431,0;-5.3221,8.3278,0;-3.8466,8.5943,0;-5.8352,6.9189,0;-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;-2.8764,7.4443,0;-4.8667,5.7676,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL100649_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.sdf

Formula	C₂₇H₃₀F₂NO₂S
MW	470.6
InChIKey	YNBVFYLJEABHGQ-HDIDAFEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.9056
PSA	46.96
MR	132.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.03399
PM7_Total_Energy_ev	-5599.81935
PM7_Electronic_Energy_ev	-49543.18705
PM7_Dipole_Debye	17.19659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.625
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	462.22
PM7_COSMO_Volue_cubic_ang	563.96
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	11.625
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-7.4285
PM7_Electronigativity_ev	7.4285
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	6.574837632550936
OPENEYE_Name	1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidin-1-ium
SMILES	c1ccc(cc1)S(=O)(=O)CCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC27H30F2NO2S/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5,7.9454,0;-4.016,8.1238,0;-5.3429,7.006,0;-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;-3.3683,7.3551,0;-4.6952,6.2372,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-3.7047,6.4079,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.2956,6.2874,0;-3.8252,4.9988,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-3.0604,5.6431,0;-5.3221,8.3278,0;-3.8466,8.5943,0;-5.8352,6.9189,0;-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;-2.8764,7.4443,0;-4.8667,5.7676,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL100649_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100649_p7.sdf