CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103949_p0 (4070)

Formula C₃₁H₃₄F₂N₂O₄

MW 536.62

InChIKey AAWUILGXEAAQRJ-BBTKWVATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 5.7667

PSA 81.86

MR 149.261

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.47852

PM7_Total_Energy_ev -6750.2956

PM7_Electronic_Energy_ev -64690.12577

PM7_Dipole_Debye 5.41268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 515.27

PM7_COSMO_Volue_cubic_ang 653.84

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.665649963063285

OPENEYE_Name 2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-2,2-bis(4-fluorophenyl)acetamide

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

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

InChI 1/C31H34F2N2O4/c1-21(36)22-4-13-28(29(20-22)38-2)39-19-3-16-35-17-14-25(15-18-35)31(30(34)37,23-5-9-26(32)10-6-23)24-7-11-27(33)12-8-24/h4-13,20,25H,3,14-19H2,1-2H3,(H2,34,37)/f/h34H2

InChI_3D 1S/C31H34F2N2O4/c1-21(36)22-4-13-28(29(20-22)38-2)39-19-3-16-35-17-14-25(15-18-35)31(30(34)37,23-5-9-26(32)10-6-23)24-7-11-27(33)12-8-24/h4-13,20,25H,3,14-19H2,1-2H3,(H2,34,37)

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,7,8,9,10,6,21,22,29,23,24,30,11,19,12,13,14,25,17,18,15,16,20,31,38,39,33,32,34,35,36,37/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(32,33)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;;;s28;s28;s13s14s20s25;s23s24s29;s20;d19;d20;s16s27;s15s30;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;s29;s29;s30;s30;s33;s33;/rC:2.6011,6.5052,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;1.7351,6.0052,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;1.738,8.0104,0;2.607,7.5052,0;2.2472,-2.6833,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;-1.7594,-3.756,0;3.4752,8.0014,0;1.8902,-.6996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.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;2.8296,-1.0425,0;3.4796,9.0014,0;1.7176,.2854,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.5261,-4.3981,0;3.0334,6.2539,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.7343,5.5052,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;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;.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;2.916,-1.535,0;3.2129,-.7215,0;

Duplicates CHEMBL103949_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.sdf

Formula	C₃₁H₃₄F₂N₂O₄
MW	536.62
InChIKey	AAWUILGXEAAQRJ-BBTKWVATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	5.7667
PSA	81.86
MR	149.261
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.47852
PM7_Total_Energy_ev	-6750.2956
PM7_Electronic_Energy_ev	-64690.12577
PM7_Dipole_Debye	5.41268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	515.27
PM7_COSMO_Volue_cubic_ang	653.84
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.665649963063285
OPENEYE_Name	2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-2,2-bis(4-fluorophenyl)acetamide
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)C(=O)N
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)C(=O)N)C(=O)C
InChI	1/C31H34F2N2O4/c1-21(36)22-4-13-28(29(20-22)38-2)39-19-3-16-35-17-14-25(15-18-35)31(30(34)37,23-5-9-26(32)10-6-23)24-7-11-27(33)12-8-24/h4-13,20,25H,3,14-19H2,1-2H3,(H2,34,37)/f/h34H2
InChI_3D	1S/C31H34F2N2O4/c1-21(36)22-4-13-28(29(20-22)38-2)39-19-3-16-35-17-14-25(15-18-35)31(30(34)37,23-5-9-26(32)10-6-23)24-7-11-27(33)12-8-24/h4-13,20,25H,3,14-19H2,1-2H3,(H2,34,37)
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,7,8,9,10,6,21,22,29,23,24,30,11,19,12,13,14,25,17,18,15,16,20,31,38,39,33,32,34,35,36,37/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(32,33)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;;s21;s22;s21s22;s19;;;s28;s28;s13s14s20s25;s23s24s29;s20;d19;d20;s16s27;s15s30;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;s29;s29;s30;s30;s33;s33;/rC:2.6011,6.5052,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;1.7351,6.0052,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;1.738,8.0104,0;2.607,7.5052,0;2.2472,-2.6833,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;-1.7594,-3.756,0;3.4752,8.0014,0;1.8902,-.6996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.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;2.8296,-1.0425,0;3.4796,9.0014,0;1.7176,.2854,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.5261,-4.3981,0;3.0334,6.2539,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.7343,5.5052,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;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;.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;2.916,-1.535,0;3.2129,-.7215,0;
Duplicates	CHEMBL103949_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p0.sdf