CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105405_p7 (5611)

Formula C₃₀H₃₆F₂N₂O₃

MW 510.63

InChIKey FRYAMFCGKCOODT-MXXMZAMBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 4.9947

PSA 67.61

MR 146.474

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.45142

PM7_Total_Energy_ev -6344.56954

PM7_Electronic_Energy_ev -64378.97223

PM7_Dipole_Debye 8.7399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.912

PM7_LUMO_Energy_ev -6.25

PM7_COSMO_Area_square_ang 468.51

PM7_COSMO_Volue_cubic_ang 628.62

PM7_Electron_Affinity_ev 6.25

PM7_Ionization_Energy_ev 14.912

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -10.581

PM7_Electronigativity_ev 10.581

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 12.925139806049412

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)[NH3+]

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)[NH3+])C(=O)C

InChI 1/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3/p+2/fC30H36F2N2O3/h33-34H/q+2

InChI_3D 1S/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3/p+2

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,6,20,21,28,22,23,29,11,19,12,13,14,24,17,18,15,16,30,36,37,32,31,33,34,35/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;s30;d19;s16s26;s15s29;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;s32;s32;s31;s32;/rC:-1.3899,7.6974,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;2.2897,.7664,0;3.4036,-.5637,0;-1.7301,6.757,0;-.8132,-4.0951,0;-1.9271,-2.765,0;3.0603,1.4118,0;4.1743,.0816,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.4652,-.2181,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;4.0066,1.0727,0;-1.6854,9.4048,0;-.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;1.7656,-2.1083,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.7732,1.7147,0;-.8974,7.7838,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.8198,.9372,0;3.4893,-1.0564,0;-1.4085,6.3742,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;2.9725,1.904,0;4.6435,-.0912,0;-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;2.149,-1.7873,0;1.3823,-2.4294,0;.3221,2.3928,0;2.0867,-2.4917,0;

Duplicates CHEMBL105405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.sdf

Formula	C₃₀H₃₆F₂N₂O₃
MW	510.63
InChIKey	FRYAMFCGKCOODT-MXXMZAMBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	4.9947
PSA	67.61
MR	146.474
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.45142
PM7_Total_Energy_ev	-6344.56954
PM7_Electronic_Energy_ev	-64378.97223
PM7_Dipole_Debye	8.7399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.912
PM7_LUMO_Energy_ev	-6.25
PM7_COSMO_Area_square_ang	468.51
PM7_COSMO_Volue_cubic_ang	628.62
PM7_Electron_Affinity_ev	6.25
PM7_Ionization_Energy_ev	14.912
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-10.581
PM7_Electronigativity_ev	10.581
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	12.925139806049412
OPENEYE_Name	[[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-bis(4-fluorophenyl)methyl]ammonium
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)(c4ccc(cc4)F)[NH3+]
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)[NH3+])C(=O)C
InChI	1/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3/p+2/fC30H36F2N2O3/h33-34H/q+2
InChI_3D	1S/C30H34F2N2O3/c1-21(35)22-4-13-28(29(20-22)36-2)37-19-3-16-34-17-14-25(15-18-34)30(33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25H,3,14-19,33H2,1-2H3/p+2
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,6,20,21,28,22,23,29,11,19,12,13,14,24,17,18,15,16,30,36,37,32,31,33,34,35/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(23,24)(26,27)(31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;s30;d19;s16s26;s15s29;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;s32;s32;s31;s32;/rC:-1.3899,7.6974,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;2.2897,.7664,0;3.4036,-.5637,0;-1.7301,6.757,0;-.8132,-4.0951,0;-1.9271,-2.765,0;3.0603,1.4118,0;4.1743,.0816,0;-3.0198,8.2924,0;-2.0297,8.466,0;-.2181,-2.4652,0;2.4652,-.2181,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.7594,-3.756,0;4.0066,1.0727,0;-1.6854,9.4048,0;-.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;1.7656,-2.1083,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.7732,1.7147,0;-.8974,7.7838,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.8198,.9372,0;3.4893,-1.0564,0;-1.4085,6.3742,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;2.9725,1.904,0;4.6435,-.0912,0;-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;2.149,-1.7873,0;1.3823,-2.4294,0;.3221,2.3928,0;2.0867,-2.4917,0;
Duplicates	CHEMBL105405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105405_p7.sdf