CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103353_p7 (3459)

Formula C₃₀H₃₂F₄NO₃

MW 530.59

InChIKey XDXADXHUOLHEOB-MJHIQYEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.05

logP 6.9193

PSA 39.97

MR 142.542

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.75385

PM7_Total_Energy_ev -7044.29855

PM7_Electronic_Energy_ev -64378.24823

PM7_Dipole_Debye 17.12846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -3.359

PM7_COSMO_Area_square_ang 504.55

PM7_COSMO_Volue_cubic_ang 634.14

PM7_Electron_Affinity_ev 3.359

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -7.6675

PM7_Electronigativity_ev 7.6675

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 6.822624608332366

OPENEYE_Name 1-[4-[3-[4-[bis(3,4-difluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(c(c3)F)F)c4ccc(c(c4)F)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(c(c1)F)F)c1ccc(c(c1)F)F)C(=O)C

InChI 1/C30H31F4NO3/c1-19(36)21-6-9-28(29(18-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(22-4-7-24(31)26(33)16-22)23-5-8-25(32)27(34)17-23/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1/fC30H32F4NO3/h35H/q+1

InChI_3D 1S/C30H31F4NO3/c1-19(36)21-6-9-28(29(18-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(22-4-7-24(31)26(33)16-22)23-5-8-25(32)27(34)17-23/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,27,2,3,1,5,6,4,20,21,28,22,23,29,8,9,7,19,24,10,11,12,15,16,17,18,13,14,30,35,36,37,38,31,32,33,34/E:(4,5)(7,8)(10,11)(13,14)(16,17)(22,23)(24,25)(26,27)(31,32)(33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2d8;s3d9;s4;s7d13;s5;s6;s8d15;s9d16;s10;;;s20;s21;s20s21;s19;;;s27;s27;s11s12s24;s22s23s28;d19;s14s26;s13s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-.0468,-3.4505,0;1.9056,-3.6232,0;-3.115,8.0556,0;-.8107,-4.0959,0;2.5443,-4.3927,0;-1.1415,8.4105,0;-1.1628,-2.1219,0;3.2375,-2.5112,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7554,-3.7526,0;3.5347,-4.2205,0;-1.9363,-2.7638,0;3.8863,-3.2789,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;-2.5193,-4.398,0;4.1733,-4.99,0;-2.8762,-2.4223,0;4.8715,-3.1076,0;-3.0981,9.3774,0;.4231,-3.6213,0;1.413,-3.7089,0;-3.6071,7.967,0;-.7229,-4.5881,0;2.3715,-4.8619,0;-.6498,8.5012,0;-1.2484,-1.6293,0;3.4083,-2.0412,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;-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 CHEMBL103353_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.sdf

Formula	C₃₀H₃₂F₄NO₃
MW	530.59
InChIKey	XDXADXHUOLHEOB-MJHIQYEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.05
logP	6.9193
PSA	39.97
MR	142.542
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.75385
PM7_Total_Energy_ev	-7044.29855
PM7_Electronic_Energy_ev	-64378.24823
PM7_Dipole_Debye	17.12846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-3.359
PM7_COSMO_Area_square_ang	504.55
PM7_COSMO_Volue_cubic_ang	634.14
PM7_Electron_Affinity_ev	3.359
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-7.6675
PM7_Electronigativity_ev	7.6675
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	6.822624608332366
OPENEYE_Name	1-[4-[3-[4-[bis(3,4-difluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(c(c3)F)F)c4ccc(c(c4)F)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(c(c1)F)F)c1ccc(c(c1)F)F)C(=O)C
InChI	1/C30H31F4NO3/c1-19(36)21-6-9-28(29(18-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(22-4-7-24(31)26(33)16-22)23-5-8-25(32)27(34)17-23/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1/fC30H32F4NO3/h35H/q+1
InChI_3D	1S/C30H31F4NO3/c1-19(36)21-6-9-28(29(18-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(22-4-7-24(31)26(33)16-22)23-5-8-25(32)27(34)17-23/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,27,2,3,1,5,6,4,20,21,28,22,23,29,8,9,7,19,24,10,11,12,15,16,17,18,13,14,30,35,36,37,38,31,32,33,34/E:(4,5)(7,8)(10,11)(13,14)(16,17)(22,23)(24,25)(26,27)(31,32)(33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2d8;s3d9;s4;s7d13;s5;s6;s8d15;s9d16;s10;;;s20;s21;s20s21;s19;;;s27;s27;s11s12s24;s22s23s28;d19;s14s26;s13s29;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-.0468,-3.4505,0;1.9056,-3.6232,0;-3.115,8.0556,0;-.8107,-4.0959,0;2.5443,-4.3927,0;-1.1415,8.4105,0;-1.1628,-2.1219,0;3.2375,-2.5112,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7554,-3.7526,0;3.5347,-4.2205,0;-1.9363,-2.7638,0;3.8863,-3.2789,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;-2.5193,-4.398,0;4.1733,-4.99,0;-2.8762,-2.4223,0;4.8715,-3.1076,0;-3.0981,9.3774,0;.4231,-3.6213,0;1.413,-3.7089,0;-3.6071,7.967,0;-.7229,-4.5881,0;2.3715,-4.8619,0;-.6498,8.5012,0;-1.2484,-1.6293,0;3.4083,-2.0412,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;-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	CHEMBL103353_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p7.sdf