CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101346_p0 (1426)

Formula C₃₀H₃₁F₄NO₃

MW 529.58

InChIKey HPUPORXOVFFDTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.05

logP 6.7051

PSA 38.77

MR 141.58

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.73523

PM7_Total_Energy_ev -7036.75914

PM7_Electronic_Energy_ev -62784.82032

PM7_Dipole_Debye 6.19384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 512.02

PM7_COSMO_Volue_cubic_ang 632.67

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.730100117385395

OPENEYE_Name 1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3F)F)c4ccc(cc4F)F

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(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

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

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,6.5052,0;-1.1613,-2.1177,0;3.2367,-2.5068,0;1.7351,6.0052,0;-1.928,-2.7598,0;3.8788,-3.2735,0;1.738,8.0104,0;-.8179,-4.0933,0;2.5518,-4.3914,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7611,-3.7458,0;3.5414,-4.2149,0;-.0416,-3.4548,0;1.8997,-3.6265,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;-2.5306,-4.3844,0;4.1868,-4.9787,0;.8968,-3.8005,0;.9152,-3.8021,0;3.0334,6.2539,0;-1.2469,-1.6251,0;3.4075,-2.0369,0;1.7343,5.5052,0;-2.3972,-2.5869,0;4.3711,-3.1857,0;1.7409,8.5104,0;-.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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL101346_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.sdf

Formula	C₃₀H₃₁F₄NO₃
MW	529.58
InChIKey	HPUPORXOVFFDTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.05
logP	6.7051
PSA	38.77
MR	141.58
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.73523
PM7_Total_Energy_ev	-7036.75914
PM7_Electronic_Energy_ev	-62784.82032
PM7_Dipole_Debye	6.19384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	512.02
PM7_COSMO_Volue_cubic_ang	632.67
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.730100117385395
OPENEYE_Name	1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3F)F)c4ccc(cc4F)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(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
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
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,6.5052,0;-1.1613,-2.1177,0;3.2367,-2.5068,0;1.7351,6.0052,0;-1.928,-2.7598,0;3.8788,-3.2735,0;1.738,8.0104,0;-.8179,-4.0933,0;2.5518,-4.3914,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7611,-3.7458,0;3.5414,-4.2149,0;-.0416,-3.4548,0;1.8997,-3.6265,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;-2.5306,-4.3844,0;4.1868,-4.9787,0;.8968,-3.8005,0;.9152,-3.8021,0;3.0334,6.2539,0;-1.2469,-1.6251,0;3.4075,-2.0369,0;1.7343,5.5052,0;-2.3972,-2.5869,0;4.3711,-3.1857,0;1.7409,8.5104,0;-.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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL101346_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101346_p0.sdf