CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103949_p7 (4071)

Formula C₃₁H₃₅F₂N₂O₄

MW 537.63

InChIKey AAWUILGXEAAQRJ-LPUBLYOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 5.9809

PSA 83.06

MR 150.224

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.97411

PM7_Total_Energy_ev -6758.10283

PM7_Electronic_Energy_ev -70306.20544

PM7_Dipole_Debye 13.50074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.883

PM7_LUMO_Energy_ev -3.252

PM7_COSMO_Area_square_ang 472.38

PM7_COSMO_Volue_cubic_ang 646.48

PM7_Electron_Affinity_ev 3.252

PM7_Ionization_Energy_ev 11.883

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 6.635043013555787

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)C(=O)N

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](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)/p+1/fC31H35F2N2O4/h35H,34H2/q+1

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)/p+1

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-1.3899,7.6974,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;-1.7301,6.757,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.2472,-2.6833,0;-.2181,-2.4652,0;-2.7202,6.5835,0;-3.3701,7.3503,0;3.5379,-4.2246,0;-1.7594,-3.756,0;-1.6854,9.4048,0;1.8902,-.6996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;2.8296,-1.0425,0;-.7002,9.5761,0;1.7176,.2854,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.5261,-4.3981,0;-.8974,7.7838,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;-1.4085,6.3742,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.916,-1.535,0;3.2129,-.7215,0;.3221,2.3928,0;

Duplicates CHEMBL103949_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.sdf

Formula	C₃₁H₃₅F₂N₂O₄
MW	537.63
InChIKey	AAWUILGXEAAQRJ-LPUBLYOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	5.9809
PSA	83.06
MR	150.224
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.97411
PM7_Total_Energy_ev	-6758.10283
PM7_Electronic_Energy_ev	-70306.20544
PM7_Dipole_Debye	13.50074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.883
PM7_LUMO_Energy_ev	-3.252
PM7_COSMO_Area_square_ang	472.38
PM7_COSMO_Volue_cubic_ang	646.48
PM7_Electron_Affinity_ev	3.252
PM7_Ionization_Energy_ev	11.883
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	6.635043013555787
OPENEYE_Name	2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-2,2-bis(4-fluorophenyl)acetamide
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)C(=O)N
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](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)/p+1/fC31H35F2N2O4/h35H,34H2/q+1
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)/p+1
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-1.3899,7.6974,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;-1.7301,6.757,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.2472,-2.6833,0;-.2181,-2.4652,0;-2.7202,6.5835,0;-3.3701,7.3503,0;3.5379,-4.2246,0;-1.7594,-3.756,0;-1.6854,9.4048,0;1.8902,-.6996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;2.8296,-1.0425,0;-.7002,9.5761,0;1.7176,.2854,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.5261,-4.3981,0;-.8974,7.7838,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;-1.4085,6.3742,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;2.916,-1.535,0;3.2129,-.7215,0;.3221,2.3928,0;
Duplicates	CHEMBL103949_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103949_p7.sdf