CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106495_p7 (6853)

Formula C₂₈H₃₂F₂NO₂

MW 452.57

InChIKey BPPKFKDLVHEQBC-PIVJQHOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 6.4385

PSA 22.9

MR 132.432

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.61316

PM7_Total_Energy_ev -5572.14814

PM7_Electronic_Energy_ev -49489.46231

PM7_Dipole_Debye 13.09441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.203

PM7_LUMO_Energy_ev -3.389

PM7_COSMO_Area_square_ang 469.82

PM7_COSMO_Volue_cubic_ang 568.25

PM7_Electron_Affinity_ev 3.389

PM7_Ionization_Energy_ev 11.203

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 6.812338878935244

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)OC)F

Canonical_SMILES COc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C28H31F2NO2/c1-32-26-11-13-27(14-12-26)33-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3/p+1/fC28H32F2NO2/h31H/q+1

InChI_3D 1S/C28H31F2NO2/c1-32-26-11-13-27(14-12-26)33-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,9,10,11,12,5,6,7,8,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s19;s20;s19s20;;;s25;s25;s13s14s23;s21s22s26;s15s24;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.0363,8.474,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7117,9.5899,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-1.6962,9.4143,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.6239,9.0977,0;-.7995,10.0821,0;-.2195,9.6777,0;-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 CHEMBL106495_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.sdf

Formula	C₂₈H₃₂F₂NO₂
MW	452.57
InChIKey	BPPKFKDLVHEQBC-PIVJQHOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	6.4385
PSA	22.9
MR	132.432
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.61316
PM7_Total_Energy_ev	-5572.14814
PM7_Electronic_Energy_ev	-49489.46231
PM7_Dipole_Debye	13.09441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.203
PM7_LUMO_Energy_ev	-3.389
PM7_COSMO_Area_square_ang	469.82
PM7_COSMO_Volue_cubic_ang	568.25
PM7_Electron_Affinity_ev	3.389
PM7_Ionization_Energy_ev	11.203
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	6.812338878935244
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methoxyphenoxy)propyl]piperidin-1-ium
SMILES	c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)OC)F
Canonical_SMILES	COc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C28H31F2NO2/c1-32-26-11-13-27(14-12-26)33-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3/p+1/fC28H32F2NO2/h31H/q+1
InChI_3D	1S/C28H31F2NO2/c1-32-26-11-13-27(14-12-26)33-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,9,10,11,12,5,6,7,8,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s19;s20;s19s20;;;s25;s25;s13s14s23;s21s22s26;s15s24;s16s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.0363,8.474,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7117,9.5899,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-1.6962,9.4143,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-.6239,9.0977,0;-.7995,10.0821,0;-.2195,9.6777,0;-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	CHEMBL106495_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106495_p7.sdf