CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105090_p0 (5288)

Formula C₃₂H₃₇F₂NO₃

MW 521.65

InChIKey NGEMVDRQVLOEJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.77

logP 7.2071

PSA 38.77

MR 151.278

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.38331

PM7_Total_Energy_ev -6432.46653

PM7_Electronic_Energy_ev -64314.67152

PM7_Dipole_Debye 5.53092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 491.6

PM7_COSMO_Volue_cubic_ang 666.86

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.5180267037807416

OPENEYE_Name 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]pentoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(ccc1OCCCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C

InChI 1/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3

InChI_3D 1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3

AuxInfo 1/0/N:25,26,27,28,29,2,3,4,5,1,7,8,9,10,6,20,21,30,22,23,31,11,19,13,14,24,12,17,18,15,16,32,37,38,33,34,35,36/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(33,34)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s28;s29;s13s14s24;s22s23s30;d19;s16s26;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.6011,8.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,8.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,10.0104,0;2.607,9.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,8.5104,0;.8631,9.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4752,10.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4796,11.0014,0;.0015,11.0181,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.339,9.4976,0;-.0015,10.0181,0;0,8.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,8.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,7.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,10.5104,0;-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;2.9796,11.0036,0;3.9796,10.9992,0;3.4818,11.5014,0;.5015,11.0166,0;-.4985,11.0196,0;.0029,11.5181,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL105090_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.sdf

Formula	C₃₂H₃₇F₂NO₃
MW	521.65
InChIKey	NGEMVDRQVLOEJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.77
logP	7.2071
PSA	38.77
MR	151.278
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.38331
PM7_Total_Energy_ev	-6432.46653
PM7_Electronic_Energy_ev	-64314.67152
PM7_Dipole_Debye	5.53092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	491.6
PM7_COSMO_Volue_cubic_ang	666.86
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.5180267037807416
OPENEYE_Name	1-[4-[5-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]pentoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C
InChI	1/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3
InChI_3D	1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3
AuxInfo	1/0/N:25,26,27,28,29,2,3,4,5,1,7,8,9,10,6,20,21,30,22,23,31,11,19,13,14,24,12,17,18,15,16,32,37,38,33,34,35,36/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(33,34)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s28;s29;s13s14s24;s22s23s30;d19;s16s26;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.6011,8.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,8.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,10.0104,0;2.607,9.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,8.5104,0;.8631,9.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4752,10.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4796,11.0014,0;.0015,11.0181,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.339,9.4976,0;-.0015,10.0181,0;0,8.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,8.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,7.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,10.5104,0;-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;2.9796,11.0036,0;3.9796,10.9992,0;3.4818,11.5014,0;.5015,11.0166,0;-.4985,11.0196,0;.0029,11.5181,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL105090_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p0.sdf