CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103669_p0 (3776)

Formula C₃₂H₃₆F₂N₂O₄

MW 550.65

InChIKey RRWIDIYXIZDDHB-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.04

logP 6.0656

PSA 67.87

MR 154.162

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.85524

PM7_Total_Energy_ev -6900.15193

PM7_Electronic_Energy_ev -71501.05373

PM7_Dipole_Debye 2.91589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 496.34

PM7_COSMO_Volue_cubic_ang 688.68

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.348348359667109

OPENEYE_Name ~{N}-[[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-bis(4-fluorophenyl)methyl]acetamide

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)NC(=O)C

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)NC(=O)C)C(=O)C

InChI 1/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/f/h35H

InChI_3D 1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)

AuxInfo 1/1/N:26,27,28,29,1,2,3,4,5,7,8,9,10,6,21,22,30,23,24,31,11,19,20,12,13,14,25,17,18,15,16,32,39,40,34,33,35,36,37,38/E:(6,7,8,9)(10,11,12,13)(15,16)(18,19)(25,26)(28,29)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;s20;;;s29;s29;s13s14s25;s23s24s30;s20s32;d19;d20;s16s28;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;3.4036,-.5637,0;2.2897,.7664,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;4.1743,.0816,0;3.0603,1.4118,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.4652,-.2181,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;4.0066,1.0727,0;3.4752,8.0014,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;3.3926,-2.7023,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.4796,9.0014,0;3.0935,-.9963,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.7732,1.7147,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;3.4893,-1.0564,0;1.8198,.9372,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;4.6435,-.0912,0;2.9725,1.904,0;1.7409,8.5104,0;-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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5942,-2.578,0;

Duplicates CHEMBL103669_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.sdf

Formula	C₃₂H₃₆F₂N₂O₄
MW	550.65
InChIKey	RRWIDIYXIZDDHB-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.04
logP	6.0656
PSA	67.87
MR	154.162
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.85524
PM7_Total_Energy_ev	-6900.15193
PM7_Electronic_Energy_ev	-71501.05373
PM7_Dipole_Debye	2.91589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	496.34
PM7_COSMO_Volue_cubic_ang	688.68
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.348348359667109
OPENEYE_Name	~{N}-[[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-bis(4-fluorophenyl)methyl]acetamide
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)NC(=O)C
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)NC(=O)C)C(=O)C
InChI	1/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)/f/h35H
InChI_3D	1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)
AuxInfo	1/1/N:26,27,28,29,1,2,3,4,5,7,8,9,10,6,21,22,30,23,24,31,11,19,20,12,13,14,25,17,18,15,16,32,39,40,34,33,35,36,37,38/E:(6,7,8,9)(10,11,12,13)(15,16)(18,19)(25,26)(28,29)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;s20;;;s29;s29;s13s14s25;s23s24s30;s20s32;d19;d20;s16s28;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;3.4036,-.5637,0;2.2897,.7664,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;4.1743,.0816,0;3.0603,1.4118,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.4652,-.2181,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;4.0066,1.0727,0;3.4752,8.0014,0;2.7506,-1.9356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;3.3926,-2.7023,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;3.4796,9.0014,0;3.0935,-.9963,0;-.0015,8.0181,0;0,6.0104,0;-2.5261,-4.3981,0;4.7732,1.7147,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;3.4893,-1.0564,0;1.8198,.9372,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;4.6435,-.0912,0;2.9725,1.904,0;1.7409,8.5104,0;-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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5942,-2.578,0;
Duplicates	CHEMBL103669_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103669_p0.sdf