CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101346_p7 (1427)

Formula C₃₀H₃₂F₄NO₃

MW 530.59

InChIKey HPUPORXOVFFDTA-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 -110.92657

PM7_Total_Energy_ev -7044.48667

PM7_Electronic_Energy_ev -66254.14293

PM7_Dipole_Debye 15.32556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.816

PM7_LUMO_Energy_ev -3.22

PM7_COSMO_Area_square_ang 486.15

PM7_COSMO_Volue_cubic_ang 632.55

PM7_Electron_Affinity_ev 3.22

PM7_Ionization_Energy_ev 11.816

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -7.518

PM7_Electronigativity_ev 7.518

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 6.5751889250814335

OPENEYE_Name 1-[4-[3-[4-[bis(2,4-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(cc3F)F)c4ccc(cc4F)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1F)F)c1ccc(cc1F)F)C(=O)C

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

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

AuxInfo 1/1/N:25,26,27,1,5,6,2,3,4,20,21,28,22,23,29,7,8,9,19,24,10,15,16,11,12,17,18,13,14,30,35,36,37,38,31,32,33,34/E:(5,6)(7,8)(10,11)(13,14)(17,18)(22,23)(24,25)(26,27)(31,32)(33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2;s3;s4;s7d13;s5d8;s6d9;s8d11;s9d12;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;-1.1613,-2.1177,0;3.2367,-2.5068,0;-3.115,8.0556,0;-1.928,-2.7598,0;3.8788,-3.2735,0;-1.1415,8.4105,0;-.8179,-4.0933,0;2.5518,-4.3914,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7611,-3.7458,0;3.5414,-4.2149,0;-.0416,-3.4548,0;1.8997,-3.6265,0;-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;-2.5306,-4.3844,0;4.1868,-4.9787,0;.8968,-3.8005,0;.9152,-3.8021,0;-3.0981,9.3774,0;-1.2469,-1.6251,0;3.4075,-2.0369,0;-3.6071,7.967,0;-2.3972,-2.5869,0;4.3711,-3.1857,0;-.6498,8.5012,0;-.7344,-4.5863,0;2.3831,-4.8621,0;-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 CHEMBL101346_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.sdf

Formula	C₃₀H₃₂F₄NO₃
MW	530.59
InChIKey	HPUPORXOVFFDTA-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	-110.92657
PM7_Total_Energy_ev	-7044.48667
PM7_Electronic_Energy_ev	-66254.14293
PM7_Dipole_Debye	15.32556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.816
PM7_LUMO_Energy_ev	-3.22
PM7_COSMO_Area_square_ang	486.15
PM7_COSMO_Volue_cubic_ang	632.55
PM7_Electron_Affinity_ev	3.22
PM7_Ionization_Energy_ev	11.816
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-7.518
PM7_Electronigativity_ev	7.518
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	6.5751889250814335
OPENEYE_Name	1-[4-[3-[4-[bis(2,4-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(cc3F)F)c4ccc(cc4F)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1F)F)c1ccc(cc1F)F)C(=O)C
InChI	1/C30H31F4NO3/c1-19(36)21-4-9-28(29(16-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(24-7-5-22(31)17-26(24)33)25-8-6-23(32)18-27(25)34/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1/fC30H32F4NO3/h35H/q+1
InChI_3D	1S/C30H31F4NO3/c1-19(36)21-4-9-28(29(16-21)37-2)38-15-3-12-35-13-10-20(11-14-35)30(24-7-5-22(31)17-26(24)33)25-8-6-23(32)18-27(25)34/h4-9,16-18,20,30H,3,10-15H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,27,1,5,6,2,3,4,20,21,28,22,23,29,7,8,9,19,24,10,15,16,11,12,17,18,13,14,30,35,36,37,38,31,32,33,34/E:(5,6)(7,8)(10,11)(13,14)(17,18)(22,23)(24,25)(26,27)(31,32)(33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2;s3;s4;s7d13;s5d8;s6d9;s8d11;s9d12;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;-1.1613,-2.1177,0;3.2367,-2.5068,0;-3.115,8.0556,0;-1.928,-2.7598,0;3.8788,-3.2735,0;-1.1415,8.4105,0;-.8179,-4.0933,0;2.5518,-4.3914,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7611,-3.7458,0;3.5414,-4.2149,0;-.0416,-3.4548,0;1.8997,-3.6265,0;-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;-2.5306,-4.3844,0;4.1868,-4.9787,0;.8968,-3.8005,0;.9152,-3.8021,0;-3.0981,9.3774,0;-1.2469,-1.6251,0;3.4075,-2.0369,0;-3.6071,7.967,0;-2.3972,-2.5869,0;4.3711,-3.1857,0;-.6498,8.5012,0;-.7344,-4.5863,0;2.3831,-4.8621,0;-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	CHEMBL101346_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p7.sdf