CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100304_p0 (326)

Formula C₃₁H₃₁F₂NO

MW 471.59

InChIKey QBQAGZWTHCAYQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 7.3689

PSA 12.47

MR 142.483

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.03923

PM7_Total_Energy_ev -5637.89087

PM7_Electronic_Energy_ev -49358.16365

PM7_Dipole_Debye 2.23149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 496.61

PM7_COSMO_Volue_cubic_ang 586.93

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.663497504213665

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

SMILES c1ccc2cc(ccc2c1)OCCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc2c(c1)cccc2

InChI 1/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2

InChI_3D 1S/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2

AuxInfo 1/0/N:1,2,28,3,4,6,7,8,9,5,11,12,13,14,10,23,24,29,25,26,30,15,16,18,19,27,17,21,22,20,31,34,35,32,33/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(32,33)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;s7;d8;s9;;d3s5;d4s15s16;s6d7;s8d9;s10d15;s11d12;s13d14;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;/rC:4.3398,7.5174,0;4.3395,6.5117,0;3.472,8.0154,0;3.4715,6.0041,0;1.7361,8.017,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;.865,7.5161,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7382,6.0057,0;2.6027,7.5178,0;2.6037,6.5121,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.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;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;4.7725,7.7679,0;4.7732,6.2628,0;3.4723,8.5154,0;3.4714,5.5041,0;1.7363,8.517,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;.4321,7.7663,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7394,5.5057,0;-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 CHEMBL100304_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.sdf

Formula	C₃₁H₃₁F₂NO
MW	471.59
InChIKey	QBQAGZWTHCAYQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	7.3689
PSA	12.47
MR	142.483
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.03923
PM7_Total_Energy_ev	-5637.89087
PM7_Electronic_Energy_ev	-49358.16365
PM7_Dipole_Debye	2.23149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	496.61
PM7_COSMO_Volue_cubic_ang	586.93
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.663497504213665
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(2-naphthyloxy)propyl]piperidine
SMILES	c1ccc2cc(ccc2c1)OCCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc2c(c1)cccc2
InChI	1/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2
InChI_3D	1S/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2
AuxInfo	1/0/N:1,2,28,3,4,6,7,8,9,5,11,12,13,14,10,23,24,29,25,26,30,15,16,18,19,27,17,21,22,20,31,34,35,32,33/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(32,33)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;s7;d8;s9;;d3s5;d4s15s16;s6d7;s8d9;s10d15;s11d12;s13d14;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;/rC:4.3398,7.5174,0;4.3395,6.5117,0;3.472,8.0154,0;3.4715,6.0041,0;1.7361,8.017,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;.865,7.5161,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7382,6.0057,0;2.6027,7.5178,0;2.6037,6.5121,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.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;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;4.7725,7.7679,0;4.7732,6.2628,0;3.4723,8.5154,0;3.4714,5.5041,0;1.7363,8.517,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;.4321,7.7663,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7394,5.5057,0;-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	CHEMBL100304_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.sdf