CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102696_p0 (2825)

Formula C₂₈H₃₁F₂NO₂

MW 451.56

InChIKey AFYKDIKAZAWWLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.2243

PSA 21.7

MR 131.469

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.91951

PM7_Total_Energy_ev -5564.40672

PM7_Electronic_Energy_ev -48889.88082

PM7_Dipole_Debye 0.90479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 464.23

PM7_COSMO_Volue_cubic_ang 568.29

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.3395704179104477

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenoxy)propyl]piperidine

SMILES c1ccc(c(c1)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1ccccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3

InChI_3D 1S/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3

AuxInfo 1/0/N:24,1,2,25,7,8,3,4,5,6,9,10,11,12,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;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;/rC:2.6071,7.5156,0;2.61,6.5156,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7425,8.0181,0;1.7395,6.013,0;-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;.872,7.5155,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8601,7.5206,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;.0074,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0401,7.7656,0;3.0434,6.2662,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7432,8.5181,0;1.7409,5.513,0;-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;-.6114,7.0869,0;-1.1088,7.9544,0;-1.2938,7.2719,0;-.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 CHEMBL102696_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.sdf

Formula	C₂₈H₃₁F₂NO₂
MW	451.56
InChIKey	AFYKDIKAZAWWLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.2243
PSA	21.7
MR	131.469
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.91951
PM7_Total_Energy_ev	-5564.40672
PM7_Electronic_Energy_ev	-48889.88082
PM7_Dipole_Debye	0.90479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	464.23
PM7_COSMO_Volue_cubic_ang	568.29
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.3395704179104477
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenoxy)propyl]piperidine
SMILES	c1ccc(c(c1)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1ccccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3
InChI_3D	1S/C28H31F2NO2/c1-32-26-5-2-3-6-27(26)33-20-4-17-31-18-15-23(16-19-31)28(21-7-11-24(29)12-8-21)22-9-13-25(30)14-10-22/h2-3,5-14,23,28H,4,15-20H2,1H3
AuxInfo	1/0/N:24,1,2,25,7,8,3,4,5,6,9,10,11,12,19,20,26,21,22,27,13,14,23,17,18,15,16,28,32,33,29,30,31/E:(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(29,30)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;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;/rC:2.6071,7.5156,0;2.61,6.5156,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7425,8.0181,0;1.7395,6.013,0;-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;.872,7.5155,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8601,7.5206,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;.0074,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0401,7.7656,0;3.0434,6.2662,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7432,8.5181,0;1.7409,5.513,0;-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;-.6114,7.0869,0;-1.1088,7.9544,0;-1.2938,7.2719,0;-.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	CHEMBL102696_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102696_p0.sdf