CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103353_p0 (3458)

Formula C₃₀H₃₁F₄NO₃

MW 529.58

InChIKey XDXADXHUOLHEOB-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 -232.64321

PM7_Total_Energy_ev -7036.69425

PM7_Electronic_Energy_ev -61752.42212

PM7_Dipole_Debye 6.57334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 519.42

PM7_COSMO_Volue_cubic_ang 634.73

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.8300135392361536

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(c(c3)F)F)c4ccc(c(c4)F)F

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(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

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

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,6.5052,0;-.0468,-3.4505,0;1.9056,-3.6232,0;1.7351,6.0052,0;-.8107,-4.0959,0;2.5443,-4.3927,0;1.738,8.0104,0;-1.1628,-2.1219,0;3.2375,-2.5112,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7554,-3.7526,0;3.5347,-4.2205,0;-1.9363,-2.7638,0;3.8863,-3.2789,0;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;-2.5193,-4.398,0;4.1733,-4.99,0;-2.8762,-2.4223,0;4.8715,-3.1076,0;3.0334,6.2539,0;.4231,-3.6213,0;1.413,-3.7089,0;1.7343,5.5052,0;-.7229,-4.5881,0;2.3715,-4.8619,0;1.7409,8.5104,0;-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;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 CHEMBL103353_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.sdf

Formula	C₃₀H₃₁F₄NO₃
MW	529.58
InChIKey	XDXADXHUOLHEOB-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	-232.64321
PM7_Total_Energy_ev	-7036.69425
PM7_Electronic_Energy_ev	-61752.42212
PM7_Dipole_Debye	6.57334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	519.42
PM7_COSMO_Volue_cubic_ang	634.73
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.8300135392361536
OPENEYE_Name	1-[4-[3-[4-[bis(3,4-difluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(c(c3)F)F)c4ccc(c(c4)F)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(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
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
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6011,6.5052,0;-.0468,-3.4505,0;1.9056,-3.6232,0;1.7351,6.0052,0;-.8107,-4.0959,0;2.5443,-4.3927,0;1.738,8.0104,0;-1.1628,-2.1219,0;3.2375,-2.5112,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7554,-3.7526,0;3.5347,-4.2205,0;-1.9363,-2.7638,0;3.8863,-3.2789,0;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;-2.5193,-4.398,0;4.1733,-4.99,0;-2.8762,-2.4223,0;4.8715,-3.1076,0;3.0334,6.2539,0;.4231,-3.6213,0;1.413,-3.7089,0;1.7343,5.5052,0;-.7229,-4.5881,0;2.3715,-4.8619,0;1.7409,8.5104,0;-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;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	CHEMBL103353_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103353_p0.sdf