CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102564_p7 (2711)

Formula C₃₀H₃₄F₂NO₄

MW 510.6

InChIKey BFCOJXSJGZXOOA-GQDWAMLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 6.2251

PSA 49.2

MR 143.711

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.53665

PM7_Total_Energy_ev -6435.53062

PM7_Electronic_Energy_ev -60857.66515

PM7_Dipole_Debye 12.85644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.827

PM7_LUMO_Energy_ev -3.27

PM7_COSMO_Area_square_ang 500.94

PM7_COSMO_Volue_cubic_ang 625.14

PM7_Electron_Affinity_ev 3.27

PM7_Ionization_Energy_ev 11.827

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 6.658858507654552

OPENEYE_Name methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-benzoate

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

Canonical_SMILES COC(=O)c1ccc(c(c1)OC)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3/p+1/fC30H34F2NO4/h33H/q+1

InChI_3D 1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,13,14,24,12,17,18,15,16,30,19,36,37,31,32,33,35,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(21,22)(25,26)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;;s27;s27;s13s14s24;s22s23s28;d19;s16s25;s15s29;s19s26;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;s31;/rC:-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9971,7.9443,0;-.3559,10.5149,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.3263,10.1724,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-.7002,9.5761,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;.1135,10.3428,0;-.8253,10.6871,0;-.1837,10.9844,0;-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;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL102564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.sdf

Formula	C₃₀H₃₄F₂NO₄
MW	510.6
InChIKey	BFCOJXSJGZXOOA-GQDWAMLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	6.2251
PSA	49.2
MR	143.711
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.53665
PM7_Total_Energy_ev	-6435.53062
PM7_Electronic_Energy_ev	-60857.66515
PM7_Dipole_Debye	12.85644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.827
PM7_LUMO_Energy_ev	-3.27
PM7_COSMO_Area_square_ang	500.94
PM7_COSMO_Volue_cubic_ang	625.14
PM7_Electron_Affinity_ev	3.27
PM7_Ionization_Energy_ev	11.827
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	6.658858507654552
OPENEYE_Name	methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COC(=O)c1ccc(c(c1)OC)OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3/p+1/fC30H34F2NO4/h33H/q+1
InChI_3D	1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,13,14,24,12,17,18,15,16,30,19,36,37,31,32,33,35,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(21,22)(25,26)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;;s27;s27;s13s14s24;s22s23s28;d19;s16s25;s15s29;s19s26;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;s31;/rC:-1.3899,7.6974,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7301,6.757,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9971,7.9443,0;-.3559,10.5149,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.3263,10.1724,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-.7002,9.5761,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.8974,7.7838,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3742,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;.1135,10.3428,0;-.8253,10.6871,0;-.1837,10.9844,0;-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;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL102564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p7.sdf